(4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide

C43H59ClFN11O8S2 — CID 118476347

IUPAC(4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C43H59ClFN11O8S2/c1-24(2)36-41(63)53-31(20-34(46)57)38(60)54-32(42(64)56-23-66-22-33(56)40(62)49-15-3-4-16-50-43(47)48)21-65-17-5-6-35(58)51-29(18-25-7-11-27(44)12-8-25)37(59)52-30(39(61)55-36)19-26-9-13-28(45)14-10-26/h7-14,24,29-33,36H,3-6,15-23H2,1-2H3,(H2,46,57)(H,49,62)(H,51,58)(H,52,59)(H,53,63)(H,54,60)(H,55,61)(H4,47,48,50)/t29-,30-,31-,32-,33-,36-/m0/s1
InChIKeyKMFSARJWXULJLV-MWSMAVIUSA-N
MW976.60 g/mol
LogP-0.18
Rot. Bonds14

About (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 118476347) has the molecular formula C43H59ClFN11O8S2 and a molecular weight of 976.60 g/mol. Its IUPAC name is (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide
PubChem CID118476347
Molecular FormulaC43H59ClFN11O8S2
Molecular Weight976.60 g/mol
Exact Mass975.37
IUPAC Name(4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C43H59ClFN11O8S2/c1-24(2)36-41(63)53-31(20-34(46)57)38(60)54-32(42(64)56-23-66-22-33(56)40(62)49-15-3-4-16-50-43(47)48)21-65-17-5-6-35(58)51-29(18-25-7-11-27(44)12-8-25)37(59)52-30(39(61)55-36)19-26-9-13-28(45)14-10-26/h7-14,24,29-33,36H,3-6,15-23H2,1-2H3,(H2,46,57)(H,49,62)(H,51,58)(H,52,59)(H,53,63)(H,54,60)(H,55,61)(H4,47,48,50)/t29-,30-,31-,32-,33-,36-/m0/s1
InChIKeyKMFSARJWXULJLV-MWSMAVIUSA-N
XLogP-0.18
TPSA302.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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 (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide (CID 118476347) is (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is KMFSARJWXULJLV-MWSMAVIUSA-N. The full InChI is InChI=1S/C43H59ClFN11O8S2/c1-24(2)36-41(63)53-31(20-34(46)57)38(60)54-32(42(64)56-23-66-22-33(56)40(62)49-15-3-4-16-50-43(47)48)21-65-17-5-6-35(58)51-29(18-25-7-11-27(44)12-8-25)37(59)52-30(39(61)55-36)19-26-9-13-28(45)14-10-26/h7-14,24,29-33,36H,3-6,15-23H2,1-2H3,(H2,46,57)(H,49,62)(H,51,58)(H,52,59)(H,53,63)(H,54,60)(H,55,61)(H4,47,48,50)/t29-,30-,31-,32-,33-,36-/m0/s1.
What are the key properties of (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 976.60 g/mol, XLogP of -0.18, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-12-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[4-(diaminomethylideneamino)butyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 118476347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).