CID 70012491

C31H32N4NaO4 — CID 70012491

IUPAC—
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc4ccccc4c3)cc2)c1.[Na]
InChIInChI=1S/C31H32N4O4.Na/c1-21-14-16-33-28(17-21)32-15-4-7-29(36)34-20-30(37)35-27(19-31(38)39)24-11-8-23(9-12-24)26-13-10-22-5-2-3-6-25(22)18-26;/h2-3,5-6,8-14,16-18,27H,4,7,15,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39);
InChIKeyGVAMQYOYJOIGFS-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.47
Rot. Bonds12

About CID 70012491

CID 70012491 (PubChem CID 70012491) has the molecular formula C31H32N4NaO4 and a molecular weight of 547.61 g/mol.

Molecular Properties

Compound NameCID 70012491
PubChem CID70012491
Molecular FormulaC31H32N4NaO4
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name—
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc4ccccc4c3)cc2)c1.[Na]
InChIInChI=1S/C31H32N4O4.Na/c1-21-14-16-33-28(17-21)32-15-4-7-29(36)34-20-30(37)35-27(19-31(38)39)24-11-8-23(9-12-24)26-13-10-22-5-2-3-6-25(22)18-26;/h2-3,5-6,8-14,16-18,27H,4,7,15,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39);
InChIKeyGVAMQYOYJOIGFS-UHFFFAOYSA-N
XLogP4.47
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
(3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 155330962
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 70012355
CID 70011382
CID 70011382
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
CID 170131542
CID 70012004
CID 70012004

Frequently Asked Questions

What is the IUPAC name of CID 70012491?
The IUPAC name of CID 70012491 (CID 70012491) is not available.
What is the SMILES notation for CID 70012491?
The canonical SMILES for CID 70012491 is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc4ccccc4c3)cc2)c1.[Na].
What is the InChIKey of CID 70012491?
The InChIKey is GVAMQYOYJOIGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4.Na/c1-21-14-16-33-28(17-21)32-15-4-7-29(36)34-20-30(37)35-27(19-31(38)39)24-11-8-23(9-12-24)26-13-10-22-5-2-3-6-25(22)18-26;/h2-3,5-6,8-14,16-18,27H,4,7,15,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39);.
What are the key properties of CID 70012491?
CID 70012491 has a molecular weight of 547.61 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70012491 is sourced from PubChem (CID 70012491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).