(2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

C48H64N8O9 — CID 163138801

About (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

(2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 163138801) has the molecular formula C48H64N8O9 and a molecular weight of 897.09 g/mol. Its IUPAC name is (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
• PubChem CID: 163138801
• Molecular Formula: C48H64N8O9
• Molecular Weight: 897.09 g/mol
• Exact Mass: 896.48
• IUPAC Name: (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCc2ccccc2)N(CC)C1=O
• InChI: InChI=1S/C48H64N8O9/c1-5-31(3)41-46(62)56(6-2)38(26-25-32-18-10-7-11-19-32)45(61)55(4)39(30-40(49)57)44(60)51-36(28-33-20-12-8-13-21-33)42(58)50-27-17-16-24-35(43(59)54-41)52-48(65)53-37(47(63)64)29-34-22-14-9-15-23-34/h7-15,18-23,31,35-39,41H,5-6,16-17,24-30H2,1-4H3,(H2,49,57)(H,50,58)(H,51,60)(H,54,59)(H,63,64)(H2,52,53,65)/t31-,35-,36+,37-,38-,39+,41+/m1/s1
• InChIKey: IZGWGAQDCIDRBV-BNVICPHKSA-N
• XLogP: 2.46
• TPSA: 249.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.09
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid (CID 163138801) is (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid is CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCc2ccccc2)N(CC)C1=O.

What is the InChIKey of (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?

The InChIKey is IZGWGAQDCIDRBV-BNVICPHKSA-N. The full InChI is InChI=1S/C48H64N8O9/c1-5-31(3)41-46(62)56(6-2)38(26-25-32-18-10-7-11-19-32)45(61)55(4)39(30-40(49)57)44(60)51-36(28-33-20-12-8-13-21-33)42(58)50-27-17-16-24-35(43(59)54-41)52-48(65)53-37(47(63)64)29-34-22-14-9-15-23-34/h7-15,18-23,31,35-39,41H,5-6,16-17,24-30H2,1-4H3,(H2,49,57)(H,50,58)(H,51,60)(H,54,59)(H,63,64)(H2,52,53,65)/t31-,35-,36+,37-,38-,39+,41+/m1/s1.

What are the key properties of (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?

(2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 897.09 g/mol, XLogP of 2.46, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 163138801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).