1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C29H40N4O5 — CID 163415440

IUPAC1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCc1ccc2ccc(CCCC(=O)N[C@H](C(=O)NC(C)C(=O)N3CCCC(C(=O)O)N3)C(C)C)cc2c1
InChIInChI=1S/C29H40N4O5/c1-5-20-11-13-22-14-12-21(17-23(22)16-20)8-6-10-25(34)31-26(18(2)3)27(35)30-19(4)28(36)33-15-7-9-24(32-33)29(37)38/h11-14,16-19,24,26,32H,5-10,15H2,1-4H3,(H,30,35)(H,31,34)(H,37,38)/t19?,24?,26-/m0/s1
InChIKeyADZFAEMJUSBMGE-CQBJEZNJSA-N
MW524.66 g/mol
LogP2.95
Rot. Bonds11

About 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 163415440) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID163415440
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCc1ccc2ccc(CCCC(=O)N[C@H](C(=O)NC(C)C(=O)N3CCCC(C(=O)O)N3)C(C)C)cc2c1
InChIInChI=1S/C29H40N4O5/c1-5-20-11-13-22-14-12-21(17-23(22)16-20)8-6-10-25(34)31-26(18(2)3)27(35)30-19(4)28(36)33-15-7-9-24(32-33)29(37)38/h11-14,16-19,24,26,32H,5-10,15H2,1-4H3,(H,30,35)(H,31,34)(H,37,38)/t19?,24?,26-/m0/s1
InChIKeyADZFAEMJUSBMGE-CQBJEZNJSA-N
XLogP2.95
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 163415440) is 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CCc1ccc2ccc(CCCC(=O)N[C@H](C(=O)NC(C)C(=O)N3CCCC(C(=O)O)N3)C(C)C)cc2c1.
What is the InChIKey of 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is ADZFAEMJUSBMGE-CQBJEZNJSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-5-20-11-13-22-14-12-21(17-23(22)16-20)8-6-10-25(34)31-26(18(2)3)27(35)30-19(4)28(36)33-15-7-9-24(32-33)29(37)38/h11-14,16-19,24,26,32H,5-10,15H2,1-4H3,(H,30,35)(H,31,34)(H,37,38)/t19?,24?,26-/m0/s1.
What are the key properties of 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 2.95, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 163415440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).