(2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

C21H29N9O10 — CID 166594617

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc2)C(N)N1
InChIInChI=1S/C21H29N9O10/c22-15-14(17(35)30-20(23)29-15)28-21(40)25-8-1-2-9(24-7-8)16(34)27-11(19(38)39)3-5-12(31)26-10(18(36)37)4-6-13(32)33/h1-2,7,10-11,14-15,20,29H,3-6,22-23H2,(H,26,31)(H,27,34)(H,30,35)(H,32,33)(H,36,37)(H,38,39)(H2,25,28,40)/t10-,11-,14?,15?,20?/m0/s1
InChIKeyZKTFOFVWUHJNMH-IRFSDBDPSA-N
MW567.52 g/mol
LogP-3.78
Rot. Bonds13

About (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 166594617) has the molecular formula C21H29N9O10 and a molecular weight of 567.52 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID166594617
Molecular FormulaC21H29N9O10
Molecular Weight567.52 g/mol
Exact Mass567.20
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc2)C(N)N1
InChIInChI=1S/C21H29N9O10/c22-15-14(17(35)30-20(23)29-15)28-21(40)25-8-1-2-9(24-7-8)16(34)27-11(19(38)39)3-5-12(31)26-10(18(36)37)4-6-13(32)33/h1-2,7,10-11,14-15,20,29H,3-6,22-23H2,(H,26,31)(H,27,34)(H,30,35)(H,32,33)(H,36,37)(H,38,39)(H2,25,28,40)/t10-,11-,14?,15?,20?/m0/s1
InChIKeyZKTFOFVWUHJNMH-IRFSDBDPSA-N
XLogP-3.78
TPSA317.29 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 5-3.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid (CID 166594617) is (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is NC1NC(=O)C(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nc2)C(N)N1.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is ZKTFOFVWUHJNMH-IRFSDBDPSA-N. The full InChI is InChI=1S/C21H29N9O10/c22-15-14(17(35)30-20(23)29-15)28-21(40)25-8-1-2-9(24-7-8)16(34)27-11(19(38)39)3-5-12(31)26-10(18(36)37)4-6-13(32)33/h1-2,7,10-11,14-15,20,29H,3-6,22-23H2,(H,26,31)(H,27,34)(H,30,35)(H,32,33)(H,36,37)(H,38,39)(H2,25,28,40)/t10-,11-,14?,15?,20?/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 567.52 g/mol, XLogP of -3.78, 13 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 166594617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).