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

C36H62N12O11S — CID 16735015

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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
SMILESC[C@H](NC(=O)C(CCCCN)CC(=O)NO)C(=O)N[C@@H](CCC(N)=O)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/C36H62N12O11S/c1-20(43-34(56)21(8-4-6-14-37)16-28(51)48-59)33(55)45-23(12-13-26(38)49)35(57)42-17-29(52)41-18-30(53)44-22(32(39)54)9-5-7-15-40-27(50)11-3-2-10-25-31-24(19-60-25)46-36(58)47-31/h20-25,31,59H,2-19,37H2,1H3,(H2,38,49)(H2,39,54)(H,40,50)(H,41,52)(H,42,57)(H,43,56)(H,44,53)(H,45,55)(H,48,51)(H2,46,47,58)/t20-,21?,22-,23-,24-,25-,31-/m0/s1
InChIKeyRMLSVOPSJWYLAX-MRVXVCSESA-N
MW871.03 g/mol
LogP-3.90
Rot. Bonds30

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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide (PubChem CID 16735015) has the molecular formula C36H62N12O11S and a molecular weight of 871.03 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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
PubChem CID16735015
Molecular FormulaC36H62N12O11S
Molecular Weight871.03 g/mol
Exact Mass870.44
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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
SMILESC[C@H](NC(=O)C(CCCCN)CC(=O)NO)C(=O)N[C@@H](CCC(N)=O)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/C36H62N12O11S/c1-20(43-34(56)21(8-4-6-14-37)16-28(51)48-59)33(55)45-23(12-13-26(38)49)35(57)42-17-29(52)41-18-30(53)44-22(32(39)54)9-5-7-15-40-27(50)11-3-2-10-25-31-24(19-60-25)46-36(58)47-31/h20-25,31,59H,2-19,37H2,1H3,(H2,38,49)(H2,39,54)(H,40,50)(H,41,52)(H,42,57)(H,43,56)(H,44,53)(H,45,55)(H,48,51)(H2,46,47,58)/t20-,21?,22-,23-,24-,25-,31-/m0/s1
InChIKeyRMLSVOPSJWYLAX-MRVXVCSESA-N
XLogP-3.90
TPSA377.26 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.03
LogP ≤ 5-3.90
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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide with MolForge

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Launch Full Analysis

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]-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
CID 16737103
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]-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]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
CID 16736668
(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-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)-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
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
(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)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 11542480
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
(2S)-N-[(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]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 11520784

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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide (CID 16735015) 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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide is C[C@H](NC(=O)C(CCCCN)CC(=O)NO)C(=O)N[C@@H](CCC(N)=O)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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide?
The InChIKey is RMLSVOPSJWYLAX-MRVXVCSESA-N. The full InChI is InChI=1S/C36H62N12O11S/c1-20(43-34(56)21(8-4-6-14-37)16-28(51)48-59)33(55)45-23(12-13-26(38)49)35(57)42-17-29(52)41-18-30(53)44-22(32(39)54)9-5-7-15-40-27(50)11-3-2-10-25-31-24(19-60-25)46-36(58)47-31/h20-25,31,59H,2-19,37H2,1H3,(H2,38,49)(H2,39,54)(H,40,50)(H,41,52)(H,42,57)(H,43,56)(H,44,53)(H,45,55)(H,48,51)(H2,46,47,58)/t20-,21?,22-,23-,24-,25-,31-/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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide has a molecular weight of 871.03 g/mol, XLogP of -3.90, 30 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]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide is sourced from PubChem (CID 16735015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).