(3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C23H35N11O11 — CID 135627693

About (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 135627693) has the molecular formula C23H35N11O11 and a molecular weight of 641.60 g/mol. Its IUPAC name is (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 135627693
• Molecular Formula: C23H35N11O11
• Molecular Weight: 641.60 g/mol
• Exact Mass: 641.25
• IUPAC Name: (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: Cc1cc(=O)[nH]c(NC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)n1
• InChI: InChI=1S/C23H35N11O11/c1-10-5-14(36)33-22(29-10)34-23(45)28-8-16(38)30-11(3-2-4-26-21(24)25)18(41)27-7-15(37)31-12(6-17(39)40)19(42)32-13(9-35)20(43)44/h5,11-13,35H,2-4,6-9H2,1H3,(H,27,41)(H,30,38)(H,31,37)(H,32,42)(H,39,40)(H,43,44)(H4,24,25,26)(H3,28,29,33,34,36,45)/t11-,12-,13+/m1/s1
• InChIKey: KIJVEHJVQCLVTC-UPJWGTAASA-N
• XLogP: -5.62
• TPSA: 362.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	-5.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 135627693) is (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is Cc1cc(=O)[nH]c(NC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)n1.

What is the InChIKey of (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is KIJVEHJVQCLVTC-UPJWGTAASA-N. The full InChI is InChI=1S/C23H35N11O11/c1-10-5-14(36)33-22(29-10)34-23(45)28-8-16(38)30-11(3-2-4-26-21(24)25)18(41)27-7-15(37)31-12(6-17(39)40)19(42)32-13(9-35)20(43)44/h5,11-13,35H,2-4,6-9H2,1H3,(H,27,41)(H,30,38)(H,31,37)(H,32,42)(H,39,40)(H,43,44)(H4,24,25,26)(H3,28,29,33,34,36,45)/t11-,12-,13+/m1/s1.

What are the key properties of (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 641.60 g/mol, XLogP of -5.62, 18 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 135627693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).