(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid

C52H88N12O10S — CID 58538250

IUPAC(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)O)CC(C)C)Cc1ccccc1)C(N)=O
InChIInChI=1S/C52H88N12O10S/c1-7-32(4)45(46(54)70)64-50(74)37(27-34-15-9-8-10-16-34)30-43(67)40(20-24-75-6)63-48(72)35(17-11-12-21-53)28-41(65)39(19-14-23-60-52(57)58)62-49(73)36(25-31(2)3)29-42(66)38(18-13-22-59-51(55)56)61-47(71)33(5)26-44(68)69/h8-10,15-16,31-33,35-40,45H,7,11-14,17-30,53H2,1-6H3,(H2,54,70)(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,68,69)(H4,55,56,59)(H4,57,58,60)/t32-,33-,35+,36+,37+,38-,39-,40-,45-/m0/s1
InChIKeyZAVHVXWHUWYHEH-VTDASUAVSA-N
MW1073.42 g/mol
LogP1.57
Rot. Bonds41

About (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid

(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 58538250) has the molecular formula C52H88N12O10S and a molecular weight of 1073.42 g/mol. Its IUPAC name is (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID58538250
Molecular FormulaC52H88N12O10S
Molecular Weight1073.42 g/mol
Exact Mass1072.65
IUPAC Name(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)O)CC(C)C)Cc1ccccc1)C(N)=O
InChIInChI=1S/C52H88N12O10S/c1-7-32(4)45(46(54)70)64-50(74)37(27-34-15-9-8-10-16-34)30-43(67)40(20-24-75-6)63-48(72)35(17-11-12-21-53)28-41(65)39(19-14-23-60-52(57)58)62-49(73)36(25-31(2)3)29-42(66)38(18-13-22-59-51(55)56)61-47(71)33(5)26-44(68)69/h8-10,15-16,31-33,35-40,45H,7,11-14,17-30,53H2,1-6H3,(H2,54,70)(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,68,69)(H4,55,56,59)(H4,57,58,60)/t32-,33-,35+,36+,37+,38-,39-,40-,45-/m0/s1
InChIKeyZAVHVXWHUWYHEH-VTDASUAVSA-N
XLogP1.57
TPSA402.82 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.42
LogP ≤ 51.57
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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 (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic 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

(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58538223
(2S)-2,6-diamino-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 44576280
(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58538176
(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58528333
(2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide
CID 163906831
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175781078
(2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide
CID 58528502
(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88573009
3-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
CID 21147094
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10170583
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18296232
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 155568575

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid (CID 58538250) is (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)O)CC(C)C)Cc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid?
The InChIKey is ZAVHVXWHUWYHEH-VTDASUAVSA-N. The full InChI is InChI=1S/C52H88N12O10S/c1-7-32(4)45(46(54)70)64-50(74)37(27-34-15-9-8-10-16-34)30-43(67)40(20-24-75-6)63-48(72)35(17-11-12-21-53)28-41(65)39(19-14-23-60-52(57)58)62-49(73)36(25-31(2)3)29-42(66)38(18-13-22-59-51(55)56)61-47(71)33(5)26-44(68)69/h8-10,15-16,31-33,35-40,45H,7,11-14,17-30,53H2,1-6H3,(H2,54,70)(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,68,69)(H4,55,56,59)(H4,57,58,60)/t32-,33-,35+,36+,37+,38-,39-,40-,45-/m0/s1.
What are the key properties of (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid?
(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 1073.42 g/mol, XLogP of 1.57, 41 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 58538250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).