(2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid

C51H78N6O10 — CID 138478635

IUPAC(2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid
SMILESCCCCCC[C@@H](OC[C@@H](C)N)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)/N=C(\CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C(=O)O)[C@H](C)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C51H78N6O10/c1-8-9-10-20-27-44(66-31-35(4)52)36(5)49(61)57(7)43(28-34(2)3)47(59)56-45(40-25-18-13-19-26-40)48(60)55-42(30-54-51(64)67-33-39-23-16-12-17-24-39)46(58)53-29-41(50(62)63)37(6)65-32-38-21-14-11-15-22-38/h11-12,14-17,21-24,34-37,40-41,43-45H,8-10,13,18-20,25-33,52H2,1-7H3,(H,53,58)(H,54,64)(H,56,59)(H,62,63)/b55-42+/t35-,36-,37+,41+,43+,44-,45+/m1/s1
InChIKeyQLDASZCBPDMQNG-CTIQMZEPSA-N
MW935.22 g/mol
LogP6.58
Rot. Bonds29

About (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid

(2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid (PubChem CID 138478635) has the molecular formula C51H78N6O10 and a molecular weight of 935.22 g/mol. Its IUPAC name is (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid
PubChem CID138478635
Molecular FormulaC51H78N6O10
Molecular Weight935.22 g/mol
Exact Mass934.58
IUPAC Name(2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid
SMILESCCCCCC[C@@H](OC[C@@H](C)N)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)/N=C(\CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C(=O)O)[C@H](C)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C51H78N6O10/c1-8-9-10-20-27-44(66-31-35(4)52)36(5)49(61)57(7)43(28-34(2)3)47(59)56-45(40-25-18-13-19-26-40)48(60)55-42(30-54-51(64)67-33-39-23-16-12-17-24-39)46(58)53-29-41(50(62)63)37(6)65-32-38-21-14-11-15-22-38/h11-12,14-17,21-24,34-37,40-41,43-45H,8-10,13,18-20,25-33,52H2,1-7H3,(H,53,58)(H,54,64)(H,56,59)(H,62,63)/b55-42+/t35-,36-,37+,41+,43+,44-,45+/m1/s1
InChIKeyQLDASZCBPDMQNG-CTIQMZEPSA-N
XLogP6.58
TPSA228.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.22
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid?
The IUPAC name of (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid (CID 138478635) is (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid?
The canonical SMILES for (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid is CCCCCC[C@@H](OC[C@@H](C)N)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)/N=C(\CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C(=O)O)[C@H](C)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid?
The InChIKey is QLDASZCBPDMQNG-CTIQMZEPSA-N. The full InChI is InChI=1S/C51H78N6O10/c1-8-9-10-20-27-44(66-31-35(4)52)36(5)49(61)57(7)43(28-34(2)3)47(59)56-45(40-25-18-13-19-26-40)48(60)55-42(30-54-51(64)67-33-39-23-16-12-17-24-39)46(58)53-29-41(50(62)63)37(6)65-32-38-21-14-11-15-22-38/h11-12,14-17,21-24,34-37,40-41,43-45H,8-10,13,18-20,25-33,52H2,1-7H3,(H,53,58)(H,54,64)(H,56,59)(H,62,63)/b55-42+/t35-,36-,37+,41+,43+,44-,45+/m1/s1.
What are the key properties of (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid?
(2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid has a molecular weight of 935.22 g/mol, XLogP of 6.58, 29 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[[2-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[(2R)-2-aminopropoxy]-2-methylnonanoyl]-methylamino]-4-methylpentanoyl]amino]-2-cyclohexylacetyl]imino-3-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 138478635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).