(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

C50H63FN8O7S — CID 25109410

IUPAC(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
SMILESNCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CF)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C50H63FN8O7S/c51-31-44(60)54-39(27-33-16-6-2-7-17-33)46(62)55-37(21-12-24-52)50(66)59-25-13-22-42(59)49(65)58-40(28-34-18-8-3-9-19-34)47(63)57-41(30-36-29-35-20-10-11-23-43(35)67-36)48(64)56-38(45(53)61)26-32-14-4-1-5-15-32/h1-2,4-7,10-11,14-17,20,23,29,34,37-42H,3,8-9,12-13,18-19,21-22,24-28,30-31,52H2,(H2,53,61)(H,54,60)(H,55,62)(H,56,64)(H,57,63)(H,58,65)/t37-,38-,39-,40+,41-,42-/m0/s1
InChIKeyJKAZJPZKJBFZJF-PHHHQBPDSA-N
MW939.17 g/mol
LogP3.51
Rot. Bonds23

About (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

(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 (PubChem CID 25109410) has the molecular formula C50H63FN8O7S and a molecular weight of 939.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25109410
Molecular FormulaC50H63FN8O7S
Molecular Weight939.17 g/mol
Exact Mass938.45
IUPAC Name(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
SMILESNCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CF)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C50H63FN8O7S/c51-31-44(60)54-39(27-33-16-6-2-7-17-33)46(62)55-37(21-12-24-52)50(66)59-25-13-22-42(59)49(65)58-40(28-34-18-8-3-9-19-34)47(63)57-41(30-36-29-35-20-10-11-23-43(35)67-36)48(64)56-38(45(53)61)26-32-14-4-1-5-15-32/h1-2,4-7,10-11,14-17,20,23,29,34,37-42H,3,8-9,12-13,18-19,21-22,24-28,30-31,52H2,(H2,53,61)(H,54,60)(H,55,62)(H,56,64)(H,57,63)(H,58,65)/t37-,38-,39-,40+,41-,42-/m0/s1
InChIKeyJKAZJPZKJBFZJF-PHHHQBPDSA-N
XLogP3.51
TPSA234.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.17
LogP ≤ 53.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257276
(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
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 170995100
(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)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575859
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11542626
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CF)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is JKAZJPZKJBFZJF-PHHHQBPDSA-N. The full InChI is InChI=1S/C50H63FN8O7S/c51-31-44(60)54-39(27-33-16-6-2-7-17-33)46(62)55-37(21-12-24-52)50(66)59-25-13-22-42(59)49(65)58-40(28-34-18-8-3-9-19-34)47(63)57-41(30-36-29-35-20-10-11-23-43(35)67-36)48(64)56-38(45(53)61)26-32-14-4-1-5-15-32/h1-2,4-7,10-11,14-17,20,23,29,34,37-42H,3,8-9,12-13,18-19,21-22,24-28,30-31,52H2,(H2,53,61)(H,54,60)(H,55,62)(H,56,64)(H,57,63)(H,58,65)/t37-,38-,39-,40+,41-,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 939.17 g/mol, XLogP of 3.51, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25109410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).