(2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

C45H64N8O9 — CID 10724281

About (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

(2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 10724281) has the molecular formula C45H64N8O9 and a molecular weight of 861.05 g/mol. Its IUPAC name is (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• PubChem CID: 10724281
• Molecular Formula: C45H64N8O9
• Molecular Weight: 861.05 g/mol
• Exact Mass: 860.48
• IUPAC Name: (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O
• InChI: InChI=1S/C45H64N8O9/c1-8-27(6)38(44(60)61)52-45(62)50-33-16-12-13-19-46-39(55)34(21-28-14-10-9-11-15-28)48-41(57)36(22-29-24-47-32-18-17-30(54)23-31(29)32)53(7)43(59)35(20-25(2)3)49-42(58)37(26(4)5)51-40(33)56/h9-11,14-15,17-18,23-27,33-38,47,54H,8,12-13,16,19-22H2,1-7H3,(H,46,55)(H,48,57)(H,49,58)(H,51,56)(H,60,61)(H2,50,52,62)/t27-,33+,34+,35+,36+,37-,38+/m1/s1
• InChIKey: LBEAIJKBGKZKLR-DDYUMTONSA-N
• XLogP: 3.11
• TPSA: 251.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.05
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

The IUPAC name of (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (CID 10724281) is (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

The InChIKey is LBEAIJKBGKZKLR-DDYUMTONSA-N. The full InChI is InChI=1S/C45H64N8O9/c1-8-27(6)38(44(60)61)52-45(62)50-33-16-12-13-19-46-39(55)34(21-28-14-10-9-11-15-28)48-41(57)36(22-29-24-47-32-18-17-30(54)23-31(29)32)53(7)43(59)35(20-25(2)3)49-42(58)37(26(4)5)51-40(33)56/h9-11,14-15,17-18,23-27,33-38,47,54H,8,12-13,16,19-22H2,1-7H3,(H,46,55)(H,48,57)(H,49,58)(H,51,56)(H,60,61)(H2,50,52,62)/t27-,33+,34+,35+,36+,37-,38+/m1/s1.

What are the key properties of (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?

(2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 861.05 g/mol, XLogP of 3.11, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 10724281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).