2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide

C72H110N22O16 — CID 25093566

About 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide

2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide (PubChem CID 25093566) has the molecular formula C72H110N22O16 and a molecular weight of 1539.81 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide
• PubChem CID: 25093566
• Molecular Formula: C72H110N22O16
• Molecular Weight: 1539.81 g/mol
• Exact Mass: 1538.85
• IUPAC Name: 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C72H110N22O16/c1-10-38(6)55-68(108)90-54(37(4)5)67(107)92-56(40(8)95)69(109)82-39(7)58(98)83-46(25-18-28-80-72(76)77)60(100)93-57(41(9)96)70(110)94-29-19-26-51(94)65(105)89-53(36(2)3)66(106)88-49(32-44-34-78-35-81-44)63(103)86-48(31-43-22-15-12-16-23-43)62(102)85-47(30-42-20-13-11-14-21-42)61(101)84-45(24-17-27-79-71(74)75)59(99)87-50(33-52(73)97)64(104)91-55/h11-16,20-23,34-41,45-51,53-57,95-96H,10,17-19,24-33H2,1-9H3,(H2,73,97)(H,78,81)(H,82,109)(H,83,98)(H,84,101)(H,85,102)(H,86,103)(H,87,99)(H,88,106)(H,89,105)(H,90,108)(H,91,104)(H,92,107)(H,93,100)(H4,74,75,79)(H4,76,77,80)/t38-,39-,40+,41+,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+/m0/s1
• InChIKey: CPWVLOISRPNCMA-ABVYSKDESA-N
• XLogP: -5.62
• TPSA: 610.54 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.81
LogP ≤ 5	-5.62
H-Bond Donors ≤ 5	20
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,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide?

The IUPAC name of 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide (CID 25093566) is 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide.

What is the SMILES notation for 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide?

The canonical SMILES for 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)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,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide?

The InChIKey is CPWVLOISRPNCMA-ABVYSKDESA-N. The full InChI is InChI=1S/C72H110N22O16/c1-10-38(6)55-68(108)90-54(37(4)5)67(107)92-56(40(8)95)69(109)82-39(7)58(98)83-46(25-18-28-80-72(76)77)60(100)93-57(41(9)96)70(110)94-29-19-26-51(94)65(105)89-53(36(2)3)66(106)88-49(32-44-34-78-35-81-44)63(103)86-48(31-43-22-15-12-16-23-43)62(102)85-47(30-42-20-13-11-14-21-42)61(101)84-45(24-17-27-79-71(74)75)59(99)87-50(33-52(73)97)64(104)91-55/h11-16,20-23,34-41,45-51,53-57,95-96H,10,17-19,24-33H2,1-9H3,(H2,73,97)(H,78,81)(H,82,109)(H,83,98)(H,84,101)(H,85,102)(H,86,103)(H,87,99)(H,88,106)(H,89,105)(H,90,108)(H,91,104)(H,92,107)(H,93,100)(H4,74,75,79)(H4,76,77,80)/t38-,39-,40+,41+,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+/m0/s1.

What are the key properties of 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide?

2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide has a molecular weight of 1539.81 g/mol, XLogP of -5.62, 22 rotatable bonds, 20 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,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide is sourced from PubChem (CID 25093566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).