3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid

C27H27N7O6 — CID 54318909

IUPAC3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(C(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H27N7O6/c28-20(35)11-10-19(26(39)40)34(18-3-1-2-16(12-18)25(37)38)24(36)15-7-4-14(5-8-15)6-9-17-13-31-23-21(17)22(29)32-27(30)33-23/h1-5,7-8,12-13,19H,6,9-11H2,(H2,28,35)(H,37,38)(H,39,40)(H5,29,30,31,32,33)/t19-/m0/s1
InChIKeySQFFGPHTUZKAQY-IBGZPJMESA-N
MW545.56 g/mol
LogP1.97
Rot. Bonds11

About 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid

3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid (PubChem CID 54318909) has the molecular formula C27H27N7O6 and a molecular weight of 545.56 g/mol. Its IUPAC name is 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid
PubChem CID54318909
Molecular FormulaC27H27N7O6
Molecular Weight545.56 g/mol
Exact Mass545.20
IUPAC Name3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(C(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H27N7O6/c28-20(35)11-10-19(26(39)40)34(18-3-1-2-16(12-18)25(37)38)24(36)15-7-4-14(5-8-15)6-9-17-13-31-23-21(17)22(29)32-27(30)33-23/h1-5,7-8,12-13,19H,6,9-11H2,(H2,28,35)(H,37,38)(H,39,40)(H5,29,30,31,32,33)/t19-/m0/s1
InChIKeySQFFGPHTUZKAQY-IBGZPJMESA-N
XLogP1.97
TPSA231.61 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
CID 54274260
ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
CID 54465290
methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate
CID 54117134
3-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyl]carbamoyl]naphthalene-2-carboxylic acid
CID 10817505
(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10674878
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10505903
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenehexanedioic acid
CID 58317740
5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
CID 10840895
benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
CID 18985260
disodium;2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 74336147
disodium;(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 24860568
(2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid
CID 10745427

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid (CID 54318909) is 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid is NC(=O)CC[C@@H](C(=O)O)N(C(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid?
The InChIKey is SQFFGPHTUZKAQY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27N7O6/c28-20(35)11-10-19(26(39)40)34(18-3-1-2-16(12-18)25(37)38)24(36)15-7-4-14(5-8-15)6-9-17-13-31-23-21(17)22(29)32-27(30)33-23/h1-5,7-8,12-13,19H,6,9-11H2,(H2,28,35)(H,37,38)(H,39,40)(H5,29,30,31,32,33)/t19-/m0/s1.
What are the key properties of 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid?
3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid has a molecular weight of 545.56 g/mol, XLogP of 1.97, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 54318909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).