(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

C36H50FN3O7 — CID 58526005

IUPAC(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
SMILESC[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
InChIInChI=1S/C36H50FN3O7/c1-23(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/h7-8,10,12-14,17-18,23-24,27-28,32H,9,11,15-16,19-22,38H2,1-6H3,(H,43,44)/t23-,24-,28+,32+/m1/s1
InChIKeyGECHLOSWYNHBLE-CDUPOZGESA-N
MW655.81 g/mol
LogP5.25
Rot. Bonds17

About (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

(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 (PubChem CID 58526005) has the molecular formula C36H50FN3O7 and a molecular weight of 655.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58526005
Molecular FormulaC36H50FN3O7
Molecular Weight655.81 g/mol
Exact Mass655.36
IUPAC Name(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
SMILESC[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
InChIInChI=1S/C36H50FN3O7/c1-23(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/h7-8,10,12-14,17-18,23-24,27-28,32H,9,11,15-16,19-22,38H2,1-6H3,(H,43,44)/t23-,24-,28+,32+/m1/s1
InChIKeyGECHLOSWYNHBLE-CDUPOZGESA-N
XLogP5.25
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 58526005) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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.
What is the InChIKey of (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?
The InChIKey is GECHLOSWYNHBLE-CDUPOZGESA-N. The full InChI is InChI=1S/C36H50FN3O7/c1-23(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/h7-8,10,12-14,17-18,23-24,27-28,32H,9,11,15-16,19-22,38H2,1-6H3,(H,43,44)/t23-,24-,28+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 655.81 g/mol, XLogP of 5.25, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58526005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).