N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide

C37H66N12O10S — CID 16737103

IUPACN-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)CC(=O)NO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIInChI=1S/C37H66N12O10S/c1-22(44-36(57)25(12-5-8-16-39)46-35(56)23(10-4-7-15-38)18-29(51)49-59)34(55)43-19-30(52)42-20-31(53)45-24(33(40)54)11-6-9-17-41-28(50)14-3-2-13-27-32-26(21-60-27)47-37(58)48-32/h22-27,32,59H,2-21,38-39H2,1H3,(H2,40,54)(H,41,50)(H,42,52)(H,43,55)(H,44,57)(H,45,53)(H,46,56)(H,49,51)(H2,47,48,58)/t22-,23?,24-,25-,26-,27-,32-/m0/s1
InChIKeyGKIQWZRUEZYPAQ-YJWHJFPPSA-N
MW871.08 g/mol
LogP-3.04
Rot. Bonds31

About N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide

N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide (PubChem CID 16737103) has the molecular formula C37H66N12O10S and a molecular weight of 871.08 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
PubChem CID16737103
Molecular FormulaC37H66N12O10S
Molecular Weight871.08 g/mol
Exact Mass870.47
IUPAC NameN-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)CC(=O)NO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIInChI=1S/C37H66N12O10S/c1-22(44-36(57)25(12-5-8-16-39)46-35(56)23(10-4-7-15-38)18-29(51)49-59)34(55)43-19-30(52)42-20-31(53)45-24(33(40)54)11-6-9-17-41-28(50)14-3-2-13-27-32-26(21-60-27)47-37(58)48-32/h22-27,32,59H,2-21,38-39H2,1H3,(H2,40,54)(H,41,50)(H,42,52)(H,43,55)(H,44,57)(H,45,53)(H,46,56)(H,49,51)(H2,47,48,58)/t22-,23?,24-,25-,26-,27-,32-/m0/s1
InChIKeyGKIQWZRUEZYPAQ-YJWHJFPPSA-N
XLogP-3.04
TPSA360.19 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.08
LogP ≤ 5-3.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
CID 16735015
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
CID 16735399
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
CID 16736668
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11622064
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11549756
(4S)-5-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[(2S)-4-carboxy-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 11498904
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11686618
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
CID 16735011
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide
CID 16737228
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11520749
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11586018
N-[(2S,3R)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11593124

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide (CID 16737103) is N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN)CC(=O)NO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide?
The InChIKey is GKIQWZRUEZYPAQ-YJWHJFPPSA-N. The full InChI is InChI=1S/C37H66N12O10S/c1-22(44-36(57)25(12-5-8-16-39)46-35(56)23(10-4-7-15-38)18-29(51)49-59)34(55)43-19-30(52)42-20-31(53)45-24(33(40)54)11-6-9-17-41-28(50)14-3-2-13-27-32-26(21-60-27)47-37(58)48-32/h22-27,32,59H,2-21,38-39H2,1H3,(H2,40,54)(H,41,50)(H,42,52)(H,43,55)(H,44,57)(H,45,53)(H,46,56)(H,49,51)(H2,47,48,58)/t22-,23?,24-,25-,26-,27-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide?
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide has a molecular weight of 871.08 g/mol, XLogP of -3.04, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide is sourced from PubChem (CID 16737103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).