CID 70012004

C27H30N4NaO5 — CID 70012004

IUPAC—
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)c2O)c1.[Na]
InChIInChI=1S/C27H30N4O5.Na/c1-18-12-14-29-23(15-18)28-13-6-11-24(32)30-17-25(33)31-22(16-26(34)35)21-10-5-9-20(27(21)36)19-7-3-2-4-8-19;/h2-5,7-10,12,14-15,22,36H,6,11,13,16-17H2,1H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35);
InChIKeyHFETUJNCRQKBHG-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.02
Rot. Bonds12

About CID 70012004

CID 70012004 (PubChem CID 70012004) has the molecular formula C27H30N4NaO5 and a molecular weight of 513.55 g/mol.

Molecular Properties

Compound NameCID 70012004
PubChem CID70012004
Molecular FormulaC27H30N4NaO5
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name—
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)c2O)c1.[Na]
InChIInChI=1S/C27H30N4O5.Na/c1-18-12-14-29-23(15-18)28-13-6-11-24(32)30-17-25(33)31-22(16-26(34)35)21-10-5-9-20(27(21)36)19-7-3-2-4-8-19;/h2-5,7-10,12,14-15,22,36H,6,11,13,16-17H2,1H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35);
InChIKeyHFETUJNCRQKBHG-UHFFFAOYSA-N
XLogP3.02
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 70011382
CID 70011382
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
(2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 139931979
(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-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138
CID 70012491
CID 70012491
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
(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-nitrophenyl)propanoic acid
CID 18518066
(E,3S)-4-ethenyl-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]hept-4-enoic acid
CID 142583454

Frequently Asked Questions

What is the IUPAC name of CID 70012004?
The IUPAC name of CID 70012004 (CID 70012004) is not available.
What is the SMILES notation for CID 70012004?
The canonical SMILES for CID 70012004 is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)c2O)c1.[Na].
What is the InChIKey of CID 70012004?
The InChIKey is HFETUJNCRQKBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5.Na/c1-18-12-14-29-23(15-18)28-13-6-11-24(32)30-17-25(33)31-22(16-26(34)35)21-10-5-9-20(27(21)36)19-7-3-2-4-8-19;/h2-5,7-10,12,14-15,22,36H,6,11,13,16-17H2,1H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35);.
What are the key properties of CID 70012004?
CID 70012004 has a molecular weight of 513.55 g/mol, XLogP of 3.02, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70012004 is sourced from PubChem (CID 70012004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).