(2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid

C38H52N12O10S2 — CID 157418502

About (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid

(2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid (PubChem CID 157418502) has the molecular formula C38H52N12O10S2 and a molecular weight of 901.04 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
• PubChem CID: 157418502
• Molecular Formula: C38H52N12O10S2
• Molecular Weight: 901.04 g/mol
• Exact Mass: 900.34
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
• SMILES: CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C38H52N12O10S2/c1-3-61-62-19-23(36(59)60)15-28(52)26(16-30(54)55)48-34(57)22(6-4-13-43-37(39)40)14-27(51)20(2)46-29(53)7-5-12-42-33(56)21-8-10-24(11-9-21)44-17-25-18-45-32-31(47-25)35(58)50-38(41)49-32/h8-11,18,20,22-23,26,44H,3-7,12-17,19H2,1-2H3,(H,42,56)(H,46,53)(H,48,57)(H,54,55)(H,59,60)(H4,39,40,43)(H3,41,45,49,50,58)/t20-,22+,23-,26-/m0/s1
• InChIKey: ATKCKTNCCNQNJP-VBZBYZBJSA-N
• XLogP: 0.57
• TPSA: 370.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.04
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid (CID 157418502) is (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid is CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The InChIKey is ATKCKTNCCNQNJP-VBZBYZBJSA-N. The full InChI is InChI=1S/C38H52N12O10S2/c1-3-61-62-19-23(36(59)60)15-28(52)26(16-30(54)55)48-34(57)22(6-4-13-43-37(39)40)14-27(51)20(2)46-29(53)7-5-12-42-33(56)21-8-10-24(11-9-21)44-17-25-18-45-32-31(47-25)35(58)50-38(41)49-32/h8-11,18,20,22-23,26,44H,3-7,12-17,19H2,1-2H3,(H,42,56)(H,46,53)(H,48,57)(H,54,55)(H,59,60)(H4,39,40,43)(H3,41,45,49,50,58)/t20-,22+,23-,26-/m0/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

(2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid has a molecular weight of 901.04 g/mol, XLogP of 0.57, 28 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 157418502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).