(3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

C60H72ClN15O11S3 — CID 164959284

About (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

(3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (PubChem CID 164959284) has the molecular formula C60H72ClN15O11S3 and a molecular weight of 1310.98 g/mol. Its IUPAC name is (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
• PubChem CID: 164959284
• Molecular Formula: C60H72ClN15O11S3
• Molecular Weight: 1310.98 g/mol
• Exact Mass: 1309.44
• IUPAC Name: (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
• SMILES: Cc1ccsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(=O)NCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C60H72ClN15O11S3/c1-29-19-41-56(85)72-50(35-9-11-36(12-10-35)51-30(2)17-18-89-51)57(86)67-25-46(81)68-39(21-63-43(78)20-38-53-74-73-33(5)76(53)59-48(31(3)32(4)90-59)49(69-38)34-13-15-37(61)16-14-34)55(84)70-40(54(83)66-24-45(80)65-23-44(79)64-22-42(62)77)27-88-28-47(82)71-52(60(6,7)8)58(87)75(41)26-29/h9-18,29,38-41,50,52H,19-28H2,1-8H3,(H2,62,77)(H,63,78)(H,64,79)(H,65,80)(H,66,83)(H,67,86)(H,68,81)(H,70,84)(H,71,82)(H,72,85)/t29-,38+,39-,40-,41+,50-,52-/m1/s1
• InChIKey: QFMHCZMSMFHHID-CAOTVIJHSA-N
• XLogP: 1.63
• TPSA: 368.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.98
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The IUPAC name of (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (CID 164959284) is (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.

What is the SMILES notation for (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The canonical SMILES for (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is Cc1ccsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(=O)NCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1.

What is the InChIKey of (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The InChIKey is QFMHCZMSMFHHID-CAOTVIJHSA-N. The full InChI is InChI=1S/C60H72ClN15O11S3/c1-29-19-41-56(85)72-50(35-9-11-36(12-10-35)51-30(2)17-18-89-51)57(86)67-25-46(81)68-39(21-63-43(78)20-38-53-74-73-33(5)76(53)59-48(31(3)32(4)90-59)49(69-38)34-13-15-37(61)16-14-34)55(84)70-40(54(83)66-24-45(80)65-23-44(79)64-22-42(62)77)27-88-28-47(82)71-52(60(6,7)8)58(87)75(41)26-29/h9-18,29,38-41,50,52H,19-28H2,1-8H3,(H2,62,77)(H,63,78)(H,64,79)(H,65,80)(H,66,83)(H,67,86)(H,68,81)(H,70,84)(H,71,82)(H,72,85)/t29-,38+,39-,40-,41+,50-,52-/m1/s1.

What are the key properties of (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

(3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide has a molecular weight of 1310.98 g/mol, XLogP of 1.63, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,18R,21S,23R)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is sourced from PubChem (CID 164959284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).