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

C30H31N5O7 — CID 135480388

IUPAC(2S)-5-[[(1R)-1-carboxyethyl]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](C)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C30H31N5O7/c1-4-13-35(25-11-7-19-14-24-22(15-21(19)25)28(38)33-17(3)32-24)20-8-5-18(6-9-20)27(37)34-23(30(41)42)10-12-26(36)31-16(2)29(39)40/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,36)(H,34,37)(H,39,40)(H,41,42)(H,32,33,38)/t16-,23+,25?/m1/s1
InChIKeyXKEXFUAHKWUPLX-BDPWFDOZSA-N
MW573.61 g/mol
LogP1.91
Rot. Bonds11

About (2S)-5-[[(1R)-1-carboxyethyl]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-[[(1R)-1-carboxyethyl]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 135480388) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S)-5-[[(1R)-1-carboxyethyl]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-[[(1R)-1-carboxyethyl]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 CID135480388
Molecular FormulaC30H31N5O7
Molecular Weight573.61 g/mol
Exact Mass573.22
IUPAC Name(2S)-5-[[(1R)-1-carboxyethyl]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](C)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C30H31N5O7/c1-4-13-35(25-11-7-19-14-24-22(15-21(19)25)28(38)33-17(3)32-24)20-8-5-18(6-9-20)27(37)34-23(30(41)42)10-12-26(36)31-16(2)29(39)40/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,36)(H,34,37)(H,39,40)(H,41,42)(H,32,33,38)/t16-,23+,25?/m1/s1
InChIKeyXKEXFUAHKWUPLX-BDPWFDOZSA-N
XLogP1.91
TPSA181.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(1R)-1-carboxyethyl]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-[[(1R)-1-carboxyethyl]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-[[(1R)-1-carboxyethyl]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 135480388) is (2S)-5-[[(1R)-1-carboxyethyl]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-[[(1R)-1-carboxyethyl]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-[[(1R)-1-carboxyethyl]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](C)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21.
What is the InChIKey of (2S)-5-[[(1R)-1-carboxyethyl]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 XKEXFUAHKWUPLX-BDPWFDOZSA-N. The full InChI is InChI=1S/C30H31N5O7/c1-4-13-35(25-11-7-19-14-24-22(15-21(19)25)28(38)33-17(3)32-24)20-8-5-18(6-9-20)27(37)34-23(30(41)42)10-12-26(36)31-16(2)29(39)40/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,36)(H,34,37)(H,39,40)(H,41,42)(H,32,33,38)/t16-,23+,25?/m1/s1.
What are the key properties of (2S)-5-[[(1R)-1-carboxyethyl]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-[[(1R)-1-carboxyethyl]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 573.61 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(1R)-1-carboxyethyl]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 135480388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).