(3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C34H60N10O10 — CID 58307910

IUPAC(3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NN[C@@H](CC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)CC)C(=O)N(C(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C=O)[C@@H](C)CC
InChIInChI=1S/C34H60N10O10/c1-8-18(4)25(16-45)40-31(52)23(14-27(35)48)43-42-22(12-11-13-38-34(36)37)30(51)41-29(20(6)10-3)33(54)44(26(17-46)19(5)9-2)32(53)24(15-28(49)50)39-21(7)47/h16-20,22-26,29,42-43H,8-15H2,1-7H3,(H2,35,48)(H,39,47)(H,40,52)(H,41,51)(H,49,50)(H4,36,37,38)/t18-,19-,20-,22-,23-,24-,25+,26+,29-/m0/s1
InChIKeyNPGJCVYYOSCZOI-ZRKRBBPHSA-N
MW768.91 g/mol
LogP-2.04
Rot. Bonds27

About (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 58307910) has the molecular formula C34H60N10O10 and a molecular weight of 768.91 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID58307910
Molecular FormulaC34H60N10O10
Molecular Weight768.91 g/mol
Exact Mass768.45
IUPAC Name(3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NN[C@@H](CC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)CC)C(=O)N(C(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C=O)[C@@H](C)CC
InChIInChI=1S/C34H60N10O10/c1-8-18(4)25(16-45)40-31(52)23(14-27(35)48)43-42-22(12-11-13-38-34(36)37)30(51)41-29(20(6)10-3)33(54)44(26(17-46)19(5)9-2)32(53)24(15-28(49)50)39-21(7)47/h16-20,22-26,29,42-43H,8-15H2,1-7H3,(H2,35,48)(H,39,47)(H,40,52)(H,41,51)(H,49,50)(H4,36,37,38)/t18-,19-,20-,22-,23-,24-,25+,26+,29-/m0/s1
InChIKeyNPGJCVYYOSCZOI-ZRKRBBPHSA-N
XLogP-2.04
TPSA327.67 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 5-2.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[2-[(2S,3S)-3-methyl-1-oxopentan-2-yl]hydrazinyl]pentanoyl]amino]pentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]butanediamide
CID 58307904
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18240965
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18501064
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18501045
4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18241891
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 145454354
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18748733
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702100
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18748715
2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18241618
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18501783
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 51353371

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 58307910) is (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NN[C@@H](CC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)CC)C(=O)N(C(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C=O)[C@@H](C)CC.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NPGJCVYYOSCZOI-ZRKRBBPHSA-N. The full InChI is InChI=1S/C34H60N10O10/c1-8-18(4)25(16-45)40-31(52)23(14-27(35)48)43-42-22(12-11-13-38-34(36)37)30(51)41-29(20(6)10-3)33(54)44(26(17-46)19(5)9-2)32(53)24(15-28(49)50)39-21(7)47/h16-20,22-26,29,42-43H,8-15H2,1-7H3,(H2,35,48)(H,39,47)(H,40,52)(H,41,51)(H,49,50)(H4,36,37,38)/t18-,19-,20-,22-,23-,24-,25+,26+,29-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 768.91 g/mol, XLogP of -2.04, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S,3S)-2-[[(2S)-2-[2-[(2S)-4-amino-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]hydrazinyl]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58307910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).