2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid

C74H119N23O16S — CID 121390440

About 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid

2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid (PubChem CID 121390440) has the molecular formula C74H119N23O16S and a molecular weight of 1618.98 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid
• PubChem CID: 121390440
• Molecular Formula: C74H119N23O16S
• Molecular Weight: 1618.98 g/mol
• Exact Mass: 1617.89
• IUPAC Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C74H119N23O16S/c1-11-42(10)59-71(113)96-58(41(8)9)70(112)95-57(40(6)7)68(110)89-46(26-19-29-83-73(78)79)61(103)91-51(34-55(100)101)66(108)88-47(27-20-30-84-74(80)81)63(105)94-56(39(4)5)69(111)92-50(33-44-23-16-13-17-24-44)65(107)87-45(25-18-28-82-72(76)77)62(104)93-52(60(102)85-35-53(75)98)36-114-37-54(99)86-49(32-43-21-14-12-15-22-43)64(106)90-48(31-38(2)3)67(109)97-59/h12-17,21-24,38-42,45-52,56-59H,11,18-20,25-37H2,1-10H3,(H2,75,98)(H,85,102)(H,86,99)(H,87,107)(H,88,108)(H,89,110)(H,90,106)(H,91,103)(H,92,111)(H,93,104)(H,94,105)(H,95,112)(H,96,113)(H,97,109)(H,100,101)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t42-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-/m0/s1
• InChIKey: PKLPJWXADSZEKK-FMQHWIEWSA-N
• XLogP: -4.67
• TPSA: 651.89 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.98
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid (CID 121390440) is 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid?

The InChIKey is PKLPJWXADSZEKK-FMQHWIEWSA-N. The full InChI is InChI=1S/C74H119N23O16S/c1-11-42(10)59-71(113)96-58(41(8)9)70(112)95-57(40(6)7)68(110)89-46(26-19-29-83-73(78)79)61(103)91-51(34-55(100)101)66(108)88-47(27-20-30-84-74(80)81)63(105)94-56(39(4)5)69(111)92-50(33-44-23-16-13-17-24-44)65(107)87-45(25-18-28-82-72(76)77)62(104)93-52(60(102)85-35-53(75)98)36-114-37-54(99)86-49(32-43-21-14-12-15-22-43)64(106)90-48(31-38(2)3)67(109)97-59/h12-17,21-24,38-42,45-52,56-59H,11,18-20,25-37H2,1-10H3,(H2,75,98)(H,85,102)(H,86,99)(H,87,107)(H,88,108)(H,89,110)(H,90,106)(H,91,103)(H,92,111)(H,93,104)(H,94,105)(H,95,112)(H,96,113)(H,97,109)(H,100,101)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t42-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-/m0/s1.

What are the key properties of 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid?

2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid has a molecular weight of 1618.98 g/mol, XLogP of -4.67, 28 rotatable bonds, 21 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid is sourced from PubChem (CID 121390440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).