(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid

C26H33N7O8 — CID 22849022

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)NCC2CCCc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H33N7O8/c27-21-20-15(12-29-22(20)33-26(28)32-21)3-1-2-13-4-6-14(7-5-13)23(37)31-17(25(40)41)8-10-18(34)30-16(24(38)39)9-11-19(35)36/h4-7,15-17H,1-3,8-12H2,(H,30,34)(H,31,37)(H,35,36)(H,38,39)(H,40,41)(H5,27,28,29,32,33)/t15?,16-,17-/m0/s1
InChIKeyUQNKIXAFCMHQLG-BSOSBYQFSA-N
MW571.59 g/mol
LogP0.57
Rot. Bonds15

About (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 22849022) has the molecular formula C26H33N7O8 and a molecular weight of 571.59 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID22849022
Molecular FormulaC26H33N7O8
Molecular Weight571.59 g/mol
Exact Mass571.24
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)NCC2CCCc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H33N7O8/c27-21-20-15(12-29-22(20)33-26(28)32-21)3-1-2-13-4-6-14(7-5-13)23(37)31-17(25(40)41)8-10-18(34)30-16(24(38)39)9-11-19(35)36/h4-7,15-17H,1-3,8-12H2,(H,30,34)(H,31,37)(H,35,36)(H,38,39)(H,40,41)(H5,27,28,29,32,33)/t15?,16-,17-/m0/s1
InChIKeyUQNKIXAFCMHQLG-BSOSBYQFSA-N
XLogP0.57
TPSA259.95 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 50.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid
CID 67756179
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67940688
(2S)-2-[[4-[2-(2-amino-6-deuterio-4-oxo-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135949516
(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid
CID 54495811
(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
CID 15747079
(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 118987407
(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849024
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid (CID 22849022) is (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid is Nc1nc(N)c2c(n1)NCC2CCCc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is UQNKIXAFCMHQLG-BSOSBYQFSA-N. The full InChI is InChI=1S/C26H33N7O8/c27-21-20-15(12-29-22(20)33-26(28)32-21)3-1-2-13-4-6-14(7-5-13)23(37)31-17(25(40)41)8-10-18(34)30-16(24(38)39)9-11-19(35)36/h4-7,15-17H,1-3,8-12H2,(H,30,34)(H,31,37)(H,35,36)(H,38,39)(H,40,41)(H5,27,28,29,32,33)/t15?,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 571.59 g/mol, XLogP of 0.57, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22849022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).