(4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

About (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 171065144) has the molecular formula C37H58ClN13O9S2 and a molecular weight of 928.54 g/mol. Its IUPAC name is (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

Compound Name	(4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID	171065144
Molecular Formula	C37H58ClN13O9S2
Molecular Weight	928.54 g/mol
Exact Mass	927.36
IUPAC Name	(4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILES	CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC1=O
InChI	InChI=1S/C37H58ClN13O9S2/c1-19(52)45-24(15-20-9-11-21(38)12-10-20)31(56)49-27-18-62-61-17-26(29(41)54)48-32(57)25(16-28(40)53)50-35(60)37(2,3)51-34(59)23(8-6-14-44-36(42)43)47-30(55)22(46-33(27)58)7-4-5-13-39/h9-12,22-27H,4-8,13-18,39H2,1-3H3,(H2,40,53)(H2,41,54)(H,45,52)(H,46,58)(H,47,55)(H,48,57)(H,49,56)(H,50,60)(H,51,59)(H4,42,43,44)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKey	DXHHJJDWURVOEB-QCOJBMJGSA-N
XLogP	-3.36
TPSA	380.30 Å²
H-Bond Donors	12
H-Bond Acceptors	13
Rotatable Bonds	16
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.54
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 171065144) is (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is DXHHJJDWURVOEB-QCOJBMJGSA-N. The full InChI is InChI=1S/C37H58ClN13O9S2/c1-19(52)45-24(15-20-9-11-21(38)12-10-20)31(56)49-27-18-62-61-17-26(29(41)54)48-32(57)25(16-28(40)53)50-35(60)37(2,3)51-34(59)23(8-6-14-44-36(42)43)47-30(55)22(46-33(27)58)7-4-5-13-39/h9-12,22-27H,4-8,13-18,39H2,1-3H3,(H2,40,53)(H2,41,54)(H,45,52)(H,46,58)(H,47,55)(H,48,57)(H,49,56)(H,50,60)(H,51,59)(H4,42,43,44)/t22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

Where does this data come from?

All data for (4R,7S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-16-(4-aminobutyl)-7-(2-amino-2-oxoethyl)-13-[3-(diaminomethylideneamino)propyl]-10,10-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 171065144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).