(2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid

C46H56N4O11 — CID 102359376

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid
SMILESC[C@@H]1O[C@@H](OCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc3ccccc3c2)C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C46H56N4O11/c1-29-40(53)41(54)42(55)46(61-29)60-24-12-20-38(51)47-23-11-10-19-35(45(58)59)49-44(57)37(27-31-15-6-3-7-16-31)50-43(56)36(26-30-13-4-2-5-14-30)48-39(52)28-32-21-22-33-17-8-9-18-34(33)25-32/h2-9,13-18,21-22,25,29,35-37,40-42,46,53-55H,10-12,19-20,23-24,26-28H2,1H3,(H,47,51)(H,48,52)(H,49,57)(H,50,56)(H,58,59)/t29-,35-,36-,37-,40-,41+,42+,46+/m0/s1
InChIKeySNQRRCLQJJCSCN-UVSWGMILSA-N
MW840.97 g/mol
LogP2.32
Rot. Bonds22

About (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid (PubChem CID 102359376) has the molecular formula C46H56N4O11 and a molecular weight of 840.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid
PubChem CID102359376
Molecular FormulaC46H56N4O11
Molecular Weight840.97 g/mol
Exact Mass840.39
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid
SMILESC[C@@H]1O[C@@H](OCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc3ccccc3c2)C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C46H56N4O11/c1-29-40(53)41(54)42(55)46(61-29)60-24-12-20-38(51)47-23-11-10-19-35(45(58)59)49-44(57)37(27-31-15-6-3-7-16-31)50-43(56)36(26-30-13-4-2-5-14-30)48-39(52)28-32-21-22-33-17-8-9-18-34(33)25-32/h2-9,13-18,21-22,25,29,35-37,40-42,46,53-55H,10-12,19-20,23-24,26-28H2,1H3,(H,47,51)(H,48,52)(H,49,57)(H,50,56)(H,58,59)/t29-,35-,36-,37-,40-,41+,42+,46+/m0/s1
InChIKeySNQRRCLQJJCSCN-UVSWGMILSA-N
XLogP2.32
TPSA232.85 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.97
LogP ≤ 52.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 122605067
(2S)-2-[[(2S)-2,6-bis[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]-6-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoic acid
CID 10748630
(2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 171563830
N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 101046151
bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide
CID 158845044
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S)-6-[(6-oxo-6-phenylmethoxyhexanoyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 142436975
2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid
CID 171107920
(2S)-6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 102126269
benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
CID 131736858
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
CID 118013662
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid (CID 102359376) is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid is C[C@@H]1O[C@@H](OCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc3ccccc3c2)C(=O)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid?
The InChIKey is SNQRRCLQJJCSCN-UVSWGMILSA-N. The full InChI is InChI=1S/C46H56N4O11/c1-29-40(53)41(54)42(55)46(61-29)60-24-12-20-38(51)47-23-11-10-19-35(45(58)59)49-44(57)37(27-31-15-6-3-7-16-31)50-43(56)36(26-30-13-4-2-5-14-30)48-39(52)28-32-21-22-33-17-8-9-18-34(33)25-32/h2-9,13-18,21-22,25,29,35-37,40-42,46,53-55H,10-12,19-20,23-24,26-28H2,1H3,(H,47,51)(H,48,52)(H,49,57)(H,50,56)(H,58,59)/t29-,35-,36-,37-,40-,41+,42+,46+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid has a molecular weight of 840.97 g/mol, XLogP of 2.32, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]hexanoic acid is sourced from PubChem (CID 102359376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).