(3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide

C39H50N4O4 — CID 15659160

IUPAC(3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(N)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C39H50N4O4/c1-5-26(4)24-41-36(45)23-35(44)34(20-25(2)3)42-39(47)37(40)43-38(46)31(21-29-16-10-14-27-12-6-8-18-32(27)29)22-30-17-11-15-28-13-7-9-19-33(28)30/h6-19,25-26,31,34-35,37,44H,5,20-24,40H2,1-4H3,(H,41,45)(H,42,47)(H,43,46)/t26-,34-,35-,37?/m0/s1
InChIKeyCNHCDGVYZXTPAZ-PRWOVBCHSA-N
MW638.85 g/mol
LogP5.24
Rot. Bonds16

About (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide

(3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (PubChem CID 15659160) has the molecular formula C39H50N4O4 and a molecular weight of 638.85 g/mol. Its IUPAC name is (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
PubChem CID15659160
Molecular FormulaC39H50N4O4
Molecular Weight638.85 g/mol
Exact Mass638.38
IUPAC Name(3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(N)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C39H50N4O4/c1-5-26(4)24-41-36(45)23-35(44)34(20-25(2)3)42-39(47)37(40)43-38(46)31(21-29-16-10-14-27-12-6-8-18-32(27)29)22-30-17-11-15-28-13-7-9-19-33(28)30/h6-19,25-26,31,34-35,37,44H,5,20-24,40H2,1-4H3,(H,41,45)(H,42,47)(H,43,46)/t26-,34-,35-,37?/m0/s1
InChIKeyCNHCDGVYZXTPAZ-PRWOVBCHSA-N
XLogP5.24
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide with MolForge

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Related Compounds

(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864193
L-Alaninamide, N-acetyl-3-(1-naphthalenyl)-L-alanyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-(2S)-2-aminobutanoyl-3-(1-naphthalenyl)-
CID 449338
(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-N-[(1S,2R,3R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide
CID 471935
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-5-(naphthalen-1-ylmethyl)-1-phenylpentan-2-yl]carbamate
CID 5479340
Hydroxyethylamine-based inhibitor 2
CID 6539259
4-[2-(2-Acetylamino-3-naphtalen-1-YL-propionylamino)-4-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-YL-ethylcarbamoyl)-propyl]-amide
CID 447618
{1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-3-methyl-butylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid ethyl ester
CID 14212952
N-[(2R)-1-[[(2R)-1-hydroxy-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 10118326
(2R,3S)-2,N*1*-Dihydroxy-N*4*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-3-naphthalen-2-ylmethyl-succinamide
CID 44337599
Mahafacyclin B
CID 11136545
N-[(5s,9s,10s,13s)-9-Hydroxy-5,10-Bis(2-Methylpropyl)-4,7,12,16-Tetraoxo-3,6,11,17-Tetraazabicyclo[17.3.1]tricosa-1(23),19,21-Trien-13-Yl]-3-(Naphthalen-1-Yl)-2-(Naphthalen-1-Ylmethyl)propanamide
CID 5289412
N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 9939613

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The IUPAC name of (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (CID 15659160) is (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide.
What is the SMILES notation for (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The canonical SMILES for (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide is CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(N)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.
What is the InChIKey of (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The InChIKey is CNHCDGVYZXTPAZ-PRWOVBCHSA-N. The full InChI is InChI=1S/C39H50N4O4/c1-5-26(4)24-41-36(45)23-35(44)34(20-25(2)3)42-39(47)37(40)43-38(46)31(21-29-16-10-14-27-12-6-8-18-32(27)29)22-30-17-11-15-28-13-7-9-19-33(28)30/h6-19,25-26,31,34-35,37,44H,5,20-24,40H2,1-4H3,(H,41,45)(H,42,47)(H,43,46)/t26-,34-,35-,37?/m0/s1.
What are the key properties of (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
(3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide has a molecular weight of 638.85 g/mol, XLogP of 5.24, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[2-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide is sourced from PubChem (CID 15659160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).