2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide

C54H84N14O12 — CID 21456406

About 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide

2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide (PubChem CID 21456406) has the molecular formula C54H84N14O12 and a molecular weight of 1121.35 g/mol. Its IUPAC name is 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide
• PubChem CID: 21456406
• Molecular Formula: C54H84N14O12
• Molecular Weight: 1121.35 g/mol
• Exact Mass: 1120.64
• IUPAC Name: 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O
• InChI: InChI=1S/C54H84N14O12/c1-9-28(5)41-50(76)63-38(24-33-26-57-27-59-33)53(79)68-22-14-16-39(68)48(74)60-35(15-13-21-58-54(56)80)45(71)61-37(25-40(55)70)47(73)65-43(30(7)11-3)51(77)67-44(31(8)12-4)52(78)66-42(29(6)10-2)49(75)62-36(46(72)64-41)23-32-17-19-34(69)20-18-32/h17-20,26-31,35-39,41-44,69H,9-16,21-25H2,1-8H3,(H2,55,70)(H,57,59)(H,60,74)(H,61,71)(H,62,75)(H,63,76)(H,64,72)(H,65,73)(H,66,78)(H,67,77)(H3,56,58,80)/t28-,29-,30-,31-,35+,36+,37+,38-,39-,41-,42-,43-,44-/m0/s1
• InChIKey: CVHQQHADJNSEAS-HKNPZWMSSA-N
• XLogP: -0.71
• TPSA: 400.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.35
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide?

The IUPAC name of 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide (CID 21456406) is 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide.

What is the SMILES notation for 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide?

The canonical SMILES for 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O.

What is the InChIKey of 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide?

The InChIKey is CVHQQHADJNSEAS-HKNPZWMSSA-N. The full InChI is InChI=1S/C54H84N14O12/c1-9-28(5)41-50(76)63-38(24-33-26-57-27-59-33)53(79)68-22-14-16-39(68)48(74)60-35(15-13-21-58-54(56)80)45(71)61-37(25-40(55)70)47(73)65-43(30(7)11-3)51(77)67-44(31(8)12-4)52(78)66-42(29(6)10-2)49(75)62-36(46(72)64-41)23-32-17-19-34(69)20-18-32/h17-20,26-31,35-39,41-44,69H,9-16,21-25H2,1-8H3,(H2,55,70)(H,57,59)(H,60,74)(H,61,71)(H,62,75)(H,63,76)(H,64,72)(H,65,73)(H,66,78)(H,67,77)(H3,56,58,80)/t28-,29-,30-,31-,35+,36+,37+,38-,39-,41-,42-,43-,44-/m0/s1.

What are the key properties of 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide?

2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide has a molecular weight of 1121.35 g/mol, XLogP of -0.71, 18 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide is sourced from PubChem (CID 21456406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).