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(2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C80H133N7O15 — CID 158884284

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H](C(C)C)C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C40H66N4O8.C40H67N3O7/c1-12-26(6)36(43(9)39(48)29(24(2)3)22-32(45)35(41-8)25(4)5)33(51-10)23-34(46)44-20-16-19-31(44)37(52-11)27(7)38(47)42-30(40(49)50)21-28-17-14-13-15-18-28;1-13-30(24(2)3)33(44)22-31(25(4)5)40(48)42(10)36(26(6)7)34(49-11)23-35(45)43-21-17-20-32(43)38(50-12)27(8)39(47)41-28(9)37(46)29-18-15-14-16-19-29/h13-15,17-18,24-27,29-31,33,35-37,41H,12,16,19-23H2,1-11H3,(H,42,47)(H,49,50);14-16,18-19,24-28,30-32,34,36-38,46H,13,17,20-23H2,1-12H3,(H,41,47)/t26-,27+,29-,30-,31-,33?,35-,36-,37+;27-,28-,30+,31+,32+,34?,36+,37-,38-/m01/s1
InChIKeyJDKNMVKFPKAMGC-MNFGLEBGSA-N
MW1432.98 g/mol
LogP9.86
Rot. Bonds42

About (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 158884284) has the molecular formula C80H133N7O15 and a molecular weight of 1432.98 g/mol. Its IUPAC name is (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID158884284
Molecular FormulaC80H133N7O15
Molecular Weight1432.98 g/mol
Exact Mass1431.99
IUPAC Name(2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H](C(C)C)C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C40H66N4O8.C40H67N3O7/c1-12-26(6)36(43(9)39(48)29(24(2)3)22-32(45)35(41-8)25(4)5)33(51-10)23-34(46)44-20-16-19-31(44)37(52-11)27(7)38(47)42-30(40(49)50)21-28-17-14-13-15-18-28;1-13-30(24(2)3)33(44)22-31(25(4)5)40(48)42(10)36(26(6)7)34(49-11)23-35(45)43-21-17-20-32(43)38(50-12)27(8)39(47)41-28(9)37(46)29-18-15-14-16-19-29/h13-15,17-18,24-27,29-31,33,35-37,41H,12,16,19-23H2,1-11H3,(H,42,47)(H,49,50);14-16,18-19,24-28,30-32,34,36-38,46H,13,17,20-23H2,1-12H3,(H,41,47)/t26-,27+,29-,30-,31-,33?,35-,36-,37+;27-,28-,30+,31+,32+,34?,36+,37-,38-/m01/s1
InChIKeyJDKNMVKFPKAMGC-MNFGLEBGSA-N
XLogP9.86
TPSA280.06 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.98
LogP ≤ 59.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 158884284) is (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H](C(C)C)C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C.CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.
What is the InChIKey of (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JDKNMVKFPKAMGC-MNFGLEBGSA-N. The full InChI is InChI=1S/C40H66N4O8.C40H67N3O7/c1-12-26(6)36(43(9)39(48)29(24(2)3)22-32(45)35(41-8)25(4)5)33(51-10)23-34(46)44-20-16-19-31(44)37(52-11)27(7)38(47)42-30(40(49)50)21-28-17-14-13-15-18-28;1-13-30(24(2)3)33(44)22-31(25(4)5)40(48)42(10)36(26(6)7)34(49-11)23-35(45)43-21-17-20-32(43)38(50-12)27(8)39(47)41-28(9)37(46)29-18-15-14-16-19-29/h13-15,17-18,24-27,29-31,33,35-37,41H,12,16,19-23H2,1-11H3,(H,42,47)(H,49,50);14-16,18-19,24-28,30-32,34,36-38,46H,13,17,20-23H2,1-12H3,(H,41,47)/t26-,27+,29-,30-,31-,33?,35-,36-,37+;27-,28-,30+,31+,32+,34?,36+,37-,38-/m01/s1.
What are the key properties of (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
(2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1432.98 g/mol, XLogP of 9.86, 42 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-ethyl-N-[(3S)-6-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158884284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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