(2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid

C35H59N13O9S — CID 166690532

About (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 166690532) has the molecular formula C35H59N13O9S and a molecular weight of 838.01 g/mol. Its IUPAC name is (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
• PubChem CID: 166690532
• Molecular Formula: C35H59N13O9S
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.43
• IUPAC Name: (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
• SMILES: NC(N)=NCCCC(NC(=O)Cc1ccc(CNC(=O)NCCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCS
• InChI: InChI=1S/C35H59N13O9S/c36-32(37)41-16-4-6-24(29(52)40-18-19-58)47-30(53)25(7-5-17-42-33(38)39)46-27(49)20-22-8-10-23(11-9-22)21-45-34(56)43-14-2-1-3-15-44-35(57)48-26(31(54)55)12-13-28(50)51/h8-11,24-26,58H,1-7,12-21H2,(H,40,52)(H,46,49)(H,47,53)(H,50,51)(H,54,55)(H4,36,37,41)(H4,38,39,42)(H2,43,45,56)(H2,44,48,57)/t24-,25?,26-/m0/s1
• InChIKey: YPPPCWJSJDKNFS-ZURQMKNRSA-N
• XLogP: -2.06
• TPSA: 372.96 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid (CID 166690532) is (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid is NC(N)=NCCCC(NC(=O)Cc1ccc(CNC(=O)NCCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCS.

What is the InChIKey of (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

The InChIKey is YPPPCWJSJDKNFS-ZURQMKNRSA-N. The full InChI is InChI=1S/C35H59N13O9S/c36-32(37)41-16-4-6-24(29(52)40-18-19-58)47-30(53)25(7-5-17-42-33(38)39)46-27(49)20-22-8-10-23(11-9-22)21-45-34(56)43-14-2-1-3-15-44-35(57)48-26(31(54)55)12-13-28(50)51/h8-11,24-26,58H,1-7,12-21H2,(H,40,52)(H,46,49)(H,47,53)(H,50,51)(H,54,55)(H4,36,37,41)(H4,38,39,42)(H2,43,45,56)(H2,44,48,57)/t24-,25?,26-/m0/s1.

What are the key properties of (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

(2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 838.01 g/mol, XLogP of -2.06, 29 rotatable bonds, 14 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 166690532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).