4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid

C43H58N12O9 — CID 134354515

IUPAC4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CC[C@@H](NC(=O)Cc2ccc(NC(=O)c3cnc4ccccc4n3)cc2)C1=O)C(N)=O
InChIInChI=1S/C43H58N12O9/c1-5-23(3)35(37(44)59)54-38(60)29(12-9-18-47-43(45)46)52-39(61)31(21-34(57)58)53-41(63)36(24(4)6-2)55-19-17-30(42(55)64)51-33(56)20-25-13-15-26(16-14-25)49-40(62)32-22-48-27-10-7-8-11-28(27)50-32/h7-8,10-11,13-16,22-24,29-31,35-36H,5-6,9,12,17-21H2,1-4H3,(H2,44,59)(H,49,62)(H,51,56)(H,52,61)(H,53,63)(H,54,60)(H,57,58)(H4,45,46,47)/t23-,24-,29+,30+,31?,35-,36-/m0/s1
InChIKeyVINFYKMOVBYUSF-ZUYGTDALSA-N
MW887.01 g/mol
LogP0.07
Rot. Bonds23

About 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 134354515) has the molecular formula C43H58N12O9 and a molecular weight of 887.01 g/mol. Its IUPAC name is 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
PubChem CID134354515
Molecular FormulaC43H58N12O9
Molecular Weight887.01 g/mol
Exact Mass886.44
IUPAC Name4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CC[C@@H](NC(=O)Cc2ccc(NC(=O)c3cnc4ccccc4n3)cc2)C1=O)C(N)=O
InChIInChI=1S/C43H58N12O9/c1-5-23(3)35(37(44)59)54-38(60)29(12-9-18-47-43(45)46)52-39(61)31(21-34(57)58)53-41(63)36(24(4)6-2)55-19-17-30(42(55)64)51-33(56)20-25-13-15-26(16-14-25)49-40(62)32-22-48-27-10-7-8-11-28(27)50-32/h7-8,10-11,13-16,22-24,29-31,35-36H,5-6,9,12,17-21H2,1-4H3,(H2,44,59)(H,49,62)(H,51,56)(H,52,61)(H,53,63)(H,54,60)(H,57,58)(H4,45,46,47)/t23-,24-,29+,30+,31?,35-,36-/m0/s1
InChIKeyVINFYKMOVBYUSF-ZUYGTDALSA-N
XLogP0.07
TPSA336.38 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.01
LogP ≤ 50.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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'}

Analyze 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid (CID 134354515) is 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CC[C@@H](NC(=O)Cc2ccc(NC(=O)c3cnc4ccccc4n3)cc2)C1=O)C(N)=O.
What is the InChIKey of 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is VINFYKMOVBYUSF-ZUYGTDALSA-N. The full InChI is InChI=1S/C43H58N12O9/c1-5-23(3)35(37(44)59)54-38(60)29(12-9-18-47-43(45)46)52-39(61)31(21-34(57)58)53-41(63)36(24(4)6-2)55-19-17-30(42(55)64)51-33(56)20-25-13-15-26(16-14-25)49-40(62)32-22-48-27-10-7-8-11-28(27)50-32/h7-8,10-11,13-16,22-24,29-31,35-36H,5-6,9,12,17-21H2,1-4H3,(H2,44,59)(H,49,62)(H,51,56)(H,52,61)(H,53,63)(H,54,60)(H,57,58)(H4,45,46,47)/t23-,24-,29+,30+,31?,35-,36-/m0/s1.
What are the key properties of 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 887.01 g/mol, XLogP of 0.07, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-[[2-[4-(quinoxaline-2-carbonylamino)phenyl]acetyl]amino]pyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134354515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).