(2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H63N7O8S — CID 163322304

IUPAC(2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C48H63N7O8S/c1-32-43(64-31-51-32)34-18-16-33(17-19-34)27-50-46(60)40-26-37(56)28-55(40)47(61)44(48(2,3)4)54-42(58)30-63-25-13-9-7-5-6-8-12-24-62-29-41(57)52-36-22-20-35(21-23-36)45(59)53-39-15-11-10-14-38(39)49/h10-11,14-23,31,37,40,44,56H,5-9,12-13,24-30,49H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)(H,54,58)/t37-,40+,44-/m1/s1
InChIKeyBOXZMOCGSKLDAH-OUZJXKGJSA-N
MW898.14 g/mol
LogP6.46
Rot. Bonds23

About (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163322304) has the molecular formula C48H63N7O8S and a molecular weight of 898.14 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID163322304
Molecular FormulaC48H63N7O8S
Molecular Weight898.14 g/mol
Exact Mass897.45
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C48H63N7O8S/c1-32-43(64-31-51-32)34-18-16-33(17-19-34)27-50-46(60)40-26-37(56)28-55(40)47(61)44(48(2,3)4)54-42(58)30-63-25-13-9-7-5-6-8-12-24-62-29-41(57)52-36-22-20-35(21-23-36)45(59)53-39-15-11-10-14-38(39)49/h10-11,14-23,31,37,40,44,56H,5-9,12-13,24-30,49H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)(H,54,58)/t37-,40+,44-/m1/s1
InChIKeyBOXZMOCGSKLDAH-OUZJXKGJSA-N
XLogP6.46
TPSA214.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500898.14
LogP ≤ 56.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163322304) is (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BOXZMOCGSKLDAH-OUZJXKGJSA-N. The full InChI is InChI=1S/C48H63N7O8S/c1-32-43(64-31-51-32)34-18-16-33(17-19-34)27-50-46(60)40-26-37(56)28-55(40)47(61)44(48(2,3)4)54-42(58)30-63-25-13-9-7-5-6-8-12-24-62-29-41(57)52-36-22-20-35(21-23-36)45(59)53-39-15-11-10-14-38(39)49/h10-11,14-23,31,37,40,44,56H,5-9,12-13,24-30,49H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)(H,54,58)/t37-,40+,44-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 898.14 g/mol, XLogP of 6.46, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163322304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).