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

C41H53N3O5 — CID 15659150

IUPAC(3S,4S)-4-[[2-ethoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCCOC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
InChIInChI=1S/C41H53N3O5/c1-6-28(5)26-42-38(46)25-37(45)36(22-27(3)4)43-40(48)41(49-7-2)44-39(47)33(23-31-18-12-16-29-14-8-10-20-34(29)31)24-32-19-13-17-30-15-9-11-21-35(30)32/h8-21,27-28,33,36-37,41,45H,6-7,22-26H2,1-5H3,(H,42,46)(H,43,48)(H,44,47)/t28-,36-,37-,41?/m0/s1
InChIKeyXZMYIQWEYMSKLQ-SFZJUSIKSA-N
MW667.89 g/mol
LogP6.32
Rot. Bonds18

About (3S,4S)-4-[[2-ethoxy-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-ethoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (PubChem CID 15659150) has the molecular formula C41H53N3O5 and a molecular weight of 667.89 g/mol. Its IUPAC name is (3S,4S)-4-[[2-ethoxy-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-ethoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
PubChem CID15659150
Molecular FormulaC41H53N3O5
Molecular Weight667.89 g/mol
Exact Mass667.40
IUPAC Name(3S,4S)-4-[[2-ethoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCCOC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
InChIInChI=1S/C41H53N3O5/c1-6-28(5)26-42-38(46)25-37(45)36(22-27(3)4)43-40(48)41(49-7-2)44-39(47)33(23-31-18-12-16-29-14-8-10-20-34(29)31)24-32-19-13-17-30-15-9-11-21-35(30)32/h8-21,27-28,33,36-37,41,45H,6-7,22-26H2,1-5H3,(H,42,46)(H,43,48)(H,44,47)/t28-,36-,37-,41?/m0/s1
InChIKeyXZMYIQWEYMSKLQ-SFZJUSIKSA-N
XLogP6.32
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.89
LogP ≤ 56.32
H-Bond Donors ≤ 54
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-ethoxy-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
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
(2R,3S)-2,N*1*-Dihydroxy-N*4*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-3-naphthalen-2-ylmethyl-succinamide
CID 44337599
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
tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-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]carbamate
CID 9809765
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 10388253
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide
CID 14861426
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfinyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide
CID 15177204

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[2-ethoxy-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-ethoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (CID 15659150) is (3S,4S)-4-[[2-ethoxy-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-ethoxy-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-ethoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide is CCOC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC.
What is the InChIKey of (3S,4S)-4-[[2-ethoxy-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 XZMYIQWEYMSKLQ-SFZJUSIKSA-N. The full InChI is InChI=1S/C41H53N3O5/c1-6-28(5)26-42-38(46)25-37(45)36(22-27(3)4)43-40(48)41(49-7-2)44-39(47)33(23-31-18-12-16-29-14-8-10-20-34(29)31)24-32-19-13-17-30-15-9-11-21-35(30)32/h8-21,27-28,33,36-37,41,45H,6-7,22-26H2,1-5H3,(H,42,46)(H,43,48)(H,44,47)/t28-,36-,37-,41?/m0/s1.
What are the key properties of (3S,4S)-4-[[2-ethoxy-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-ethoxy-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 667.89 g/mol, XLogP of 6.32, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[2-ethoxy-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 15659150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).