(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide

C42H55N3O5 — CID 70460701

IUPAC(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide
SMILESCCOCCNC(=O)C[C@H](O)[C@H](CC(C)C)N(C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C42H55N3O5/c1-6-50-22-21-44-40(47)27-39(46)38(24-29(4)5)45(42(49)37(43)23-28(2)3)41(48)34(25-32-17-11-15-30-13-7-9-19-35(30)32)26-33-18-12-16-31-14-8-10-20-36(31)33/h7-20,28-29,34,37-39,46H,6,21-27,43H2,1-5H3,(H,44,47)/t37-,38-,39-/m0/s1
InChIKeyPOLDPZDOIJKHCX-IGMOWHQGSA-N
MW681.92 g/mol
LogP6.44
Rot. Bonds18

About (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide

(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide (PubChem CID 70460701) has the molecular formula C42H55N3O5 and a molecular weight of 681.92 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide
PubChem CID70460701
Molecular FormulaC42H55N3O5
Molecular Weight681.92 g/mol
Exact Mass681.41
IUPAC Name(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide
SMILESCCOCCNC(=O)C[C@H](O)[C@H](CC(C)C)N(C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C42H55N3O5/c1-6-50-22-21-44-40(47)27-39(46)38(24-29(4)5)45(42(49)37(43)23-28(2)3)41(48)34(25-32-17-11-15-30-13-7-9-19-35(30)32)26-33-18-12-16-31-14-8-10-20-36(31)33/h7-20,28-29,34,37-39,46H,6,21-27,43H2,1-5H3,(H,44,47)/t37-,38-,39-/m0/s1
InChIKeyPOLDPZDOIJKHCX-IGMOWHQGSA-N
XLogP6.44
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide
CID 70460673
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
(2S)-2-amino-4-methyl-N-(2-naphthalen-1-yloxyethyl)pentanamide
CID 119738781
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459433
2-methyl-3-naphthalen-1-yl-N-(2-phenylmethoxyethyl)propanamide
CID 133202094
3-amino-N-(2-naphthalen-1-ylethyl)butanamide
CID 115154377
(3S,4S)-3-hydroxy-4-[[2-methoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
CID 15659155
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 11741733
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 175120843
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
N-(2-ethoxyethyl)-3-methylbutanamide
CID 58439580

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide?
The IUPAC name of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide (CID 70460701) is (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide is CCOCCNC(=O)C[C@H](O)[C@H](CC(C)C)N(C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide?
The InChIKey is POLDPZDOIJKHCX-IGMOWHQGSA-N. The full InChI is InChI=1S/C42H55N3O5/c1-6-50-22-21-44-40(47)27-39(46)38(24-29(4)5)45(42(49)37(43)23-28(2)3)41(48)34(25-32-17-11-15-30-13-7-9-19-35(30)32)26-33-18-12-16-31-14-8-10-20-36(31)33/h7-20,28-29,34,37-39,46H,6,21-27,43H2,1-5H3,(H,44,47)/t37-,38-,39-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide?
(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide has a molecular weight of 681.92 g/mol, XLogP of 6.44, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide is sourced from PubChem (CID 70460701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).