(4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid

C43H66N10O13S2 — CID 175675277

About (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid

(4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid (PubChem CID 175675277) has the molecular formula C43H66N10O13S2 and a molecular weight of 995.19 g/mol. Its IUPAC name is (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid.

Molecular Properties

• Compound Name: (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid
• PubChem CID: 175675277
• Molecular Formula: C43H66N10O13S2
• Molecular Weight: 995.19 g/mol
• Exact Mass: 994.43
• IUPAC Name: (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid
• SMILES: CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
• InChI: InChI=1S/C43H66N10O13S2/c1-5-23(3)35-40(61)52-36(24(4)54)41(62)50-29(43(64)65)20-34(57)48-30(42(63)53-17-8-10-31(53)39(60)49-27(9-7-16-44)37(58)46-21-32(45)55)22-68-67-18-15-33(56)47-28(38(59)51-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,54H,5-10,15-22,44H2,1-4H3,(H2,45,55)(H,46,58)(H,47,56)(H,48,57)(H,49,60)(H,50,62)(H,51,59)(H,52,61)(H,64,65)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
• InChIKey: SXOGFEODRGDIKL-OBIMUBPZSA-N
• XLogP: -2.45
• TPSA: 359.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.19
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid?

The IUPAC name of (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid (CID 175675277) is (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid.

What is the SMILES notation for (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid?

The canonical SMILES for (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid is CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1.

What is the InChIKey of (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid?

The InChIKey is SXOGFEODRGDIKL-OBIMUBPZSA-N. The full InChI is InChI=1S/C43H66N10O13S2/c1-5-23(3)35-40(61)52-36(24(4)54)41(62)50-29(43(64)65)20-34(57)48-30(42(63)53-17-8-10-31(53)39(60)49-27(9-7-16-44)37(58)46-21-32(45)55)22-68-67-18-15-33(56)47-28(38(59)51-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,54H,5-10,15-22,44H2,1-4H3,(H2,45,55)(H,46,58)(H,47,56)(H,48,57)(H,49,60)(H,50,62)(H,51,59)(H,52,61)(H,64,65)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1.

What are the key properties of (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid?

(4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid has a molecular weight of 995.19 g/mol, XLogP of -2.45, 17 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S,11S,14S,17R)-4-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-14-[(2S)-butan-2-yl]-17-[(4-ethoxyphenyl)methyl]-11-[(1R)-1-hydroxyethyl]-6,10,13,16,19-pentaoxo-1,2-dithia-5,9,12,15,18-pentazacyclohenicosane-8-carboxylic acid is sourced from PubChem (CID 175675277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).