(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid

C40H61N3O8 — CID 67771935

IUPAC(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)N(C)[C@H](C(=O)OC(CC(=O)[C@H](Cc1ccccc1)NC)(CC(C)O)C(=O)O)[C@@H](C)CCCC(C)O)N(C)Cc1ccccc1
InChIInChI=1S/C40H61N3O8/c1-9-27(2)35(42(7)26-32-21-14-11-15-22-32)37(47)43(8)36(28(3)17-16-18-29(4)44)38(48)51-40(39(49)50,24-30(5)45)25-34(46)33(41-6)23-31-19-12-10-13-20-31/h10-15,19-22,27-30,33,35-36,41,44-45H,9,16-18,23-26H2,1-8H3,(H,49,50)/t27-,28-,29?,30?,33-,35-,36-,40?/m0/s1
InChIKeyPIBZGXJLUUAVJC-WLUDGXCLSA-N
MW711.94 g/mol
LogP4.47
Rot. Bonds23

About (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid

(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid (PubChem CID 67771935) has the molecular formula C40H61N3O8 and a molecular weight of 711.94 g/mol. Its IUPAC name is (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid
PubChem CID67771935
Molecular FormulaC40H61N3O8
Molecular Weight711.94 g/mol
Exact Mass711.45
IUPAC Name(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)N(C)[C@H](C(=O)OC(CC(=O)[C@H](Cc1ccccc1)NC)(CC(C)O)C(=O)O)[C@@H](C)CCCC(C)O)N(C)Cc1ccccc1
InChIInChI=1S/C40H61N3O8/c1-9-27(2)35(42(7)26-32-21-14-11-15-22-32)37(47)43(8)36(28(3)17-16-18-29(4)44)38(48)51-40(39(49)50,24-30(5)45)25-34(46)33(41-6)23-31-19-12-10-13-20-31/h10-15,19-22,27-30,33,35-36,41,44-45H,9,16-18,23-26H2,1-8H3,(H,49,50)/t27-,28-,29?,30?,33-,35-,36-,40?/m0/s1
InChIKeyPIBZGXJLUUAVJC-WLUDGXCLSA-N
XLogP4.47
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.94
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid?
The IUPAC name of (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid (CID 67771935) is (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid.
What is the SMILES notation for (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid?
The canonical SMILES for (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid is CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C(=O)OC(CC(=O)[C@H](Cc1ccccc1)NC)(CC(C)O)C(=O)O)[C@@H](C)CCCC(C)O)N(C)Cc1ccccc1.
What is the InChIKey of (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid?
The InChIKey is PIBZGXJLUUAVJC-WLUDGXCLSA-N. The full InChI is InChI=1S/C40H61N3O8/c1-9-27(2)35(42(7)26-32-21-14-11-15-22-32)37(47)43(8)36(28(3)17-16-18-29(4)44)38(48)51-40(39(49)50,24-30(5)45)25-34(46)33(41-6)23-31-19-12-10-13-20-31/h10-15,19-22,27-30,33,35-36,41,44-45H,9,16-18,23-26H2,1-8H3,(H,49,50)/t27-,28-,29?,30?,33-,35-,36-,40?/m0/s1.
What are the key properties of (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid?
(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid has a molecular weight of 711.94 g/mol, XLogP of 4.47, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 67771935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).