4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C34H54N10O10 — CID 5493632

IUPAC4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C34H54N10O10/c1-7-18(4)28(34(54)39-19(5)29(35)49)43-32(52)23-9-8-12-44(23)25(46)15-37-30(50)20(6)40-31(51)22(13-21-14-36-16-38-21)41-33(53)27(17(2)3)42-24(45)10-11-26(47)48/h14,16-20,22-23,27-28H,7-13,15H2,1-6H3,(H2,35,49)(H,36,38)(H,37,50)(H,39,54)(H,40,51)(H,41,53)(H,42,45)(H,43,52)(H,47,48)/t18-,19-,20-,22-,23-,27-,28-/m0/s1
InChIKeySXGOOXLMPYQSGU-UPEGCVFZSA-N
MW762.87 g/mol
LogP-2.42
Rot. Bonds21

About 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 5493632) has the molecular formula C34H54N10O10 and a molecular weight of 762.87 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID5493632
Molecular FormulaC34H54N10O10
Molecular Weight762.87 g/mol
Exact Mass762.40
IUPAC Name4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C34H54N10O10/c1-7-18(4)28(34(54)39-19(5)29(35)49)43-32(52)23-9-8-12-44(23)25(46)15-37-30(50)20(6)40-31(51)22(13-21-14-36-16-38-21)41-33(53)27(17(2)3)42-24(45)10-11-26(47)48/h14,16-20,22-23,27-28H,7-13,15H2,1-6H3,(H2,35,49)(H,36,38)(H,37,50)(H,39,54)(H,40,51)(H,41,53)(H,42,45)(H,43,52)(H,47,48)/t18-,19-,20-,22-,23-,27-,28-/m0/s1
InChIKeySXGOOXLMPYQSGU-UPEGCVFZSA-N
XLogP-2.42
TPSA303.98 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 5-2.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
CID 5493629
(2S,3S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 175724118
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 175951992
(2S)-2-[[2-[[2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 155559795
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18496377
2-[[1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 20832929
6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 19066636
5-amino-4-[[2-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 162855892
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10148447
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 73351656
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 45256015
(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 10170450

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 5493632) is 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SXGOOXLMPYQSGU-UPEGCVFZSA-N. The full InChI is InChI=1S/C34H54N10O10/c1-7-18(4)28(34(54)39-19(5)29(35)49)43-32(52)23-9-8-12-44(23)25(46)15-37-30(50)20(6)40-31(51)22(13-21-14-36-16-38-21)41-33(53)27(17(2)3)42-24(45)10-11-26(47)48/h14,16-20,22-23,27-28H,7-13,15H2,1-6H3,(H2,35,49)(H,36,38)(H,37,50)(H,39,54)(H,40,51)(H,41,53)(H,42,45)(H,43,52)(H,47,48)/t18-,19-,20-,22-,23-,27-,28-/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 762.87 g/mol, XLogP of -2.42, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 5493632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).