(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C53H68N10O7S — CID 11193970

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC1=NCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C53H68N10O7S/c1-34(64)58-42(30-36-17-7-3-8-18-36)48(66)59-40(22-13-25-55-53-56-26-27-57-53)52(70)63-28-14-23-45(63)51(69)62-43(31-37-19-9-4-10-20-37)49(67)61-44(32-38-33-71-46-24-12-11-21-39(38)46)50(68)60-41(47(54)65)29-35-15-5-2-6-16-35/h2-3,5-8,11-12,15-18,21,24,33,37,40-45H,4,9-10,13-14,19-20,22-23,25-32H2,1H3,(H2,54,65)(H,58,64)(H,59,66)(H,60,68)(H,61,67)(H,62,69)(H2,55,56,57)/t40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyKPGWDODQJJOCNV-RCWIFLETSA-N
MW989.26 g/mol
LogP3.15
Rot. Bonds23

About (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11193970) has the molecular formula C53H68N10O7S and a molecular weight of 989.26 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID11193970
Molecular FormulaC53H68N10O7S
Molecular Weight989.26 g/mol
Exact Mass988.50
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC1=NCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C53H68N10O7S/c1-34(64)58-42(30-36-17-7-3-8-18-36)48(66)59-40(22-13-25-55-53-56-26-27-57-53)52(70)63-28-14-23-45(63)51(69)62-43(31-37-19-9-4-10-20-37)49(67)61-44(32-38-33-71-46-24-12-11-21-39(38)46)50(68)60-41(47(54)65)29-35-15-5-2-6-16-35/h2-3,5-8,11-12,15-18,21,24,33,37,40-45H,4,9-10,13-14,19-20,22-23,25-32H2,1H3,(H2,54,65)(H,58,64)(H,59,66)(H,60,68)(H,61,67)(H,62,69)(H2,55,56,57)/t40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyKPGWDODQJJOCNV-RCWIFLETSA-N
XLogP3.15
TPSA245.32 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.26
LogP ≤ 53.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide 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)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10677181
(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[(2-fluoroacetyl)amino]-3-phenylpropanoyl]amino]pentanoyl]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-2-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 25109410
(2R)-1-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10395468
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10328378
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 46839167
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
CID 10653696
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71717364
(5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid
CID 59925717
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 25077554
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanamide
CID 11170487
(4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
CID 161182141

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 11193970) is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC1=NCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KPGWDODQJJOCNV-RCWIFLETSA-N. The full InChI is InChI=1S/C53H68N10O7S/c1-34(64)58-42(30-36-17-7-3-8-18-36)48(66)59-40(22-13-25-55-53-56-26-27-57-53)52(70)63-28-14-23-45(63)51(69)62-43(31-37-19-9-4-10-20-37)49(67)61-44(32-38-33-71-46-24-12-11-21-39(38)46)50(68)60-41(47(54)65)29-35-15-5-2-6-16-35/h2-3,5-8,11-12,15-18,21,24,33,37,40-45H,4,9-10,13-14,19-20,22-23,25-32H2,1H3,(H2,54,65)(H,58,64)(H,59,66)(H,60,68)(H,61,67)(H,62,69)(H2,55,56,57)/t40-,41-,42-,43-,44-,45-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 989.26 g/mol, XLogP of 3.15, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11193970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).