(4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C34H60N12O11S — CID 175840220

IUPAC(4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C34H60N12O11S/c1-5-17(2)27(46-32(56)22(10-13-26(50)51)43-30(54)21(41-18(3)47)9-12-25(36)49)33(57)45-20(7-6-15-40-34(38)39)29(53)44-23(14-16-58-4)31(55)42-19(28(37)52)8-11-24(35)48/h17,19-23,27H,5-16H2,1-4H3,(H2,35,48)(H2,36,49)(H2,37,52)(H,41,47)(H,42,55)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,50,51)(H4,38,39,40)/t17-,19-,20-,21-,22-,23-,27-/m0/s1
InChIKeyWCPWKSYLEKSZFU-CEWMVXCFSA-N
MW844.99 g/mol
LogP-4.35
Rot. Bonds30

About (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175840220) has the molecular formula C34H60N12O11S and a molecular weight of 844.99 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175840220
Molecular FormulaC34H60N12O11S
Molecular Weight844.99 g/mol
Exact Mass844.42
IUPAC Name(4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C34H60N12O11S/c1-5-17(2)27(46-32(56)22(10-13-26(50)51)43-30(54)21(41-18(3)47)9-12-25(36)49)33(57)45-20(7-6-15-40-34(38)39)29(53)44-23(14-16-58-4)31(55)42-19(28(37)52)8-11-24(35)48/h17,19-23,27H,5-16H2,1-4H3,(H2,35,48)(H2,36,49)(H2,37,52)(H,41,47)(H,42,55)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,50,51)(H4,38,39,40)/t17-,19-,20-,21-,22-,23-,27-/m0/s1
InChIKeyWCPWKSYLEKSZFU-CEWMVXCFSA-N
XLogP-4.35
TPSA405.57 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.99
LogP ≤ 5-4.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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 (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 175816660
(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175907756
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanediamide
CID 175840229
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10212855
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266058
propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate
CID 78116523
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18312666
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-aminopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-aminopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59483336
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18310832
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 22655911
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18478791
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18236179

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 175840220) is (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(N)=O.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WCPWKSYLEKSZFU-CEWMVXCFSA-N. The full InChI is InChI=1S/C34H60N12O11S/c1-5-17(2)27(46-32(56)22(10-13-26(50)51)43-30(54)21(41-18(3)47)9-12-25(36)49)33(57)45-20(7-6-15-40-34(38)39)29(53)44-23(14-16-58-4)31(55)42-19(28(37)52)8-11-24(35)48/h17,19-23,27H,5-16H2,1-4H3,(H2,35,48)(H2,36,49)(H2,37,52)(H,41,47)(H,42,55)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,50,51)(H4,38,39,40)/t17-,19-,20-,21-,22-,23-,27-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 844.99 g/mol, XLogP of -4.35, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).