(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C150H196F4N12O24 — CID 158160497

IUPAC(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(=O)[C@H](CC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC[C@@H](C)Oc1ccccc1CCCN)C1CC1)Cc1ccc(F)cc1.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C(=O)N(C)[C@H](C)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)O)C1CC1)Oc1ccccc1CCCN.C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C(=O)N(C)[C@H](C)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C51H62FN3O9.C36H50FN3O7.C33H45FN2O4.C30H39FN4O4/c1-35(63-45-22-14-13-20-40(45)21-15-29-53-49(59)62-34-39-18-11-8-12-19-39)32-55(50(60)64-51(3,4)5)46(41-25-26-41)47(57)54(6)36(2)44(56)31-42(30-37-23-27-43(52)28-24-37)48(58)61-33-38-16-9-7-10-17-38;1-23(46-31-12-8-7-10-26(31)11-9-19-38)22-40(35(45)47-36(3,4)5)32(27-15-16-27)33(42)39(6)24(2)30(41)21-28(34(43)44)20-25-13-17-29(37)18-14-25;1-22(40-32-10-6-5-8-27(32)9-7-19-35)11-18-30(26-14-15-26)33(39)36(4)23(2)31(38)21-28(24(3)37)20-25-12-16-29(34)17-13-25;1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h7-14,16-20,22-24,27-28,35-36,41-42,46H,15,21,25-26,29-34H2,1-6H3,(H,53,59);7-8,10,12-14,17-18,23-24,27-28,32H,9,11,15-16,19-22,38H2,1-6H3,(H,43,44);5-6,8,10,12-13,16-17,22-23,26,28,30H,7,9,11,14-15,18-21,35H2,1-4H3;4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t35-,36-,42+,46+;23-,24-,28+,32+;22-,23-,28+,30+;19-,20-,25-,27+/m1111/s1
InChIKeyFWFDKEXRZCTJIJ-UOLGLGNGSA-N
MW2627.27 g/mol
LogP22.27
Rot. Bonds59

About (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 158160497) has the molecular formula C150H196F4N12O24 and a molecular weight of 2627.27 g/mol. Its IUPAC name is (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID158160497
Molecular FormulaC150H196F4N12O24
Molecular Weight2627.27 g/mol
Exact Mass2625.44
IUPAC Name(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(=O)[C@H](CC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC[C@@H](C)Oc1ccccc1CCCN)C1CC1)Cc1ccc(F)cc1.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C(=O)N(C)[C@H](C)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)O)C1CC1)Oc1ccccc1CCCN.C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C(=O)N(C)[C@H](C)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C51H62FN3O9.C36H50FN3O7.C33H45FN2O4.C30H39FN4O4/c1-35(63-45-22-14-13-20-40(45)21-15-29-53-49(59)62-34-39-18-11-8-12-19-39)32-55(50(60)64-51(3,4)5)46(41-25-26-41)47(57)54(6)36(2)44(56)31-42(30-37-23-27-43(52)28-24-37)48(58)61-33-38-16-9-7-10-17-38;1-23(46-31-12-8-7-10-26(31)11-9-19-38)22-40(35(45)47-36(3,4)5)32(27-15-16-27)33(42)39(6)24(2)30(41)21-28(34(43)44)20-25-13-17-29(37)18-14-25;1-22(40-32-10-6-5-8-27(32)9-7-19-35)11-18-30(26-14-15-26)33(39)36(4)23(2)31(38)21-28(24(3)37)20-25-12-16-29(34)17-13-25;1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h7-14,16-20,22-24,27-28,35-36,41-42,46H,15,21,25-26,29-34H2,1-6H3,(H,53,59);7-8,10,12-14,17-18,23-24,27-28,32H,9,11,15-16,19-22,38H2,1-6H3,(H,43,44);5-6,8,10,12-13,16-17,22-23,26,28,30H,7,9,11,14-15,18-21,35H2,1-4H3;4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t35-,36-,42+,46+;23-,24-,28+,32+;22-,23-,28+,30+;19-,20-,25-,27+/m1111/s1
InChIKeyFWFDKEXRZCTJIJ-UOLGLGNGSA-N
XLogP22.27
TPSA469.72 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds59
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002627.27
LogP ≤ 522.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 158160497) is (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(=O)[C@H](CC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC[C@@H](C)Oc1ccccc1CCCN)C1CC1)Cc1ccc(F)cc1.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C(=O)N(C)[C@H](C)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)O)C1CC1)Oc1ccccc1CCCN.C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C(=O)N(C)[C@H](C)C(=O)C[C@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is FWFDKEXRZCTJIJ-UOLGLGNGSA-N. The full InChI is InChI=1S/C51H62FN3O9.C36H50FN3O7.C33H45FN2O4.C30H39FN4O4/c1-35(63-45-22-14-13-20-40(45)21-15-29-53-49(59)62-34-39-18-11-8-12-19-39)32-55(50(60)64-51(3,4)5)46(41-25-26-41)47(57)54(6)36(2)44(56)31-42(30-37-23-27-43(52)28-24-37)48(58)61-33-38-16-9-7-10-17-38;1-23(46-31-12-8-7-10-26(31)11-9-19-38)22-40(35(45)47-36(3,4)5)32(27-15-16-27)33(42)39(6)24(2)30(41)21-28(34(43)44)20-25-13-17-29(37)18-14-25;1-22(40-32-10-6-5-8-27(32)9-7-19-35)11-18-30(26-14-15-26)33(39)36(4)23(2)31(38)21-28(24(3)37)20-25-12-16-29(34)17-13-25;1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h7-14,16-20,22-24,27-28,35-36,41-42,46H,15,21,25-26,29-34H2,1-6H3,(H,53,59);7-8,10,12-14,17-18,23-24,27-28,32H,9,11,15-16,19-22,38H2,1-6H3,(H,43,44);5-6,8,10,12-13,16-17,22-23,26,28,30H,7,9,11,14-15,18-21,35H2,1-4H3;4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t35-,36-,42+,46+;23-,24-,28+,32+;22-,23-,28+,30+;19-,20-,25-,27+/m1111/s1.
What are the key properties of (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 2627.27 g/mol, XLogP of 22.27, 59 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[2-(3-aminopropyl)phenoxy]-2-cyclopropyl-N-[(2R,5S)-5-[(4-fluorophenyl)methyl]-3,6-dioxoheptan-2-yl]-N-methylhexanamide;(2S,5R)-5-[[(2S)-2-[[(2R)-2-[2-(3-aminopropyl)phenoxy]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-cyclopropylacetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;benzyl (2S,5R)-5-[[(2S)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]-2-[(4-fluorophenyl)methyl]-4-oxohexanoate;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 158160497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).