(2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid

C34H35N9O9 — CID 135424082

IUPAC(2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1
InChIKeyCUBVMSABVBKYMG-MVAOMIMOSA-N
MW713.71 g/mol
LogP0.60
Rot. Bonds16

About (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 135424082) has the molecular formula C34H35N9O9 and a molecular weight of 713.71 g/mol. Its IUPAC name is (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID135424082
Molecular FormulaC34H35N9O9
Molecular Weight713.71 g/mol
Exact Mass713.26
IUPAC Name(2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESC#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1
InChIKeyCUBVMSABVBKYMG-MVAOMIMOSA-N
XLogP0.60
TPSA262.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.71
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid (CID 135424082) is (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid is C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21.
What is the InChIKey of (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is CUBVMSABVBKYMG-MVAOMIMOSA-N. The full InChI is InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1.
What are the key properties of (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 713.71 g/mol, XLogP of 0.60, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(1S)-1-carboxy-3-[1-(carboxymethyl)tetrazol-5-yl]propyl]amino]-2-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 135424082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).