(3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide

C33H48N6O5 — CID 70492051

IUPAC(3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)C(N)[C@@H](O)[C@H](CC(C)C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1cccc2ccccc12
InChIInChI=1S/C33H48N6O5/c1-5-20(4)28(17-40)39-33(44)29(35)31(42)25(13-19(2)3)30(41)27(15-23-16-36-18-37-23)38-32(43)26(34)14-22-11-8-10-21-9-6-7-12-24(21)22/h6-12,16,18-20,25-29,31,40,42H,5,13-15,17,34-35H2,1-4H3,(H,36,37)(H,38,43)(H,39,44)/t20-,25+,26-,27-,28+,29?,31-/m0/s1
InChIKeyLKXTVXLHXWCLLQ-JWJRSKLQSA-N
MW608.78 g/mol
LogP1.60
Rot. Bonds17

About (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide

(3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide (PubChem CID 70492051) has the molecular formula C33H48N6O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide.

Molecular Properties

Compound Name(3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide
PubChem CID70492051
Molecular FormulaC33H48N6O5
Molecular Weight608.78 g/mol
Exact Mass608.37
IUPAC Name(3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)C(N)[C@@H](O)[C@H](CC(C)C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1cccc2ccccc12
InChIInChI=1S/C33H48N6O5/c1-5-20(4)28(17-40)39-33(44)29(35)31(42)25(13-19(2)3)30(41)27(15-23-16-36-18-37-23)38-32(43)26(34)14-22-11-8-10-21-9-6-7-12-24(21)22/h6-12,16,18-20,25-29,31,40,42H,5,13-15,17,34-35H2,1-4H3,(H,36,37)(H,38,43)(H,39,44)/t20-,25+,26-,27-,28+,29?,31-/m0/s1
InChIKeyLKXTVXLHXWCLLQ-JWJRSKLQSA-N
XLogP1.60
TPSA196.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 51.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide with MolForge

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Related Compounds

(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429309
[2-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-2-oxoethyl]-[1-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
CID 70429567
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19946227
benzyl N-[(2S)-1-[[(2S)-1-[[1-(butan-2-ylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428170
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19946214
3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
CID 70460235
benzyl N-[(2S)-1-[[(2S,4S)-4-[(1S)-2-amino-1,2-dihydroxyethyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70520621
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70486221
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19945438
N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 15594287

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide?
The IUPAC name of (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide (CID 70492051) is (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide.
What is the SMILES notation for (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide?
The canonical SMILES for (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide is CC[C@H](C)[C@@H](CO)NC(=O)C(N)[C@@H](O)[C@H](CC(C)C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1cccc2ccccc12.
What is the InChIKey of (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide?
The InChIKey is LKXTVXLHXWCLLQ-JWJRSKLQSA-N. The full InChI is InChI=1S/C33H48N6O5/c1-5-20(4)28(17-40)39-33(44)29(35)31(42)25(13-19(2)3)30(41)27(15-23-16-36-18-37-23)38-32(43)26(34)14-22-11-8-10-21-9-6-7-12-24(21)22/h6-12,16,18-20,25-29,31,40,42H,5,13-15,17,34-35H2,1-4H3,(H,36,37)(H,38,43)(H,39,44)/t20-,25+,26-,27-,28+,29?,31-/m0/s1.
What are the key properties of (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide?
(3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide has a molecular weight of 608.78 g/mol, XLogP of 1.60, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide is sourced from PubChem (CID 70492051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).