(2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid

C35H53N7O10 — CID 146683809

About (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid

(2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid (PubChem CID 146683809) has the molecular formula C35H53N7O10 and a molecular weight of 731.85 g/mol. Its IUPAC name is (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid
• PubChem CID: 146683809
• Molecular Formula: C35H53N7O10
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.39
• IUPAC Name: (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid
• SMILES: CC(=O)OC[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC1=O
• InChI: InChI=1S/C35H53N7O10/c1-20(2)16-25-33(48)42(6)18-28(44)37-27(19-52-22(5)43)30(45)36-15-11-10-14-24(31(46)41-29(21(3)4)32(47)38-25)39-35(51)40-26(34(49)50)17-23-12-8-7-9-13-23/h7-9,12-13,20-21,24-27,29H,10-11,14-19H2,1-6H3,(H,36,45)(H,37,44)(H,38,47)(H,41,46)(H,49,50)(H2,39,40,51)/t24-,25+,26-,27+,29+/m1/s1
• InChIKey: WRZIZKCPILZQPW-MNSURXOTSA-N
• XLogP: -0.17
• TPSA: 241.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid (CID 146683809) is (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid is CC(=O)OC[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC1=O.

What is the InChIKey of (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid?

The InChIKey is WRZIZKCPILZQPW-MNSURXOTSA-N. The full InChI is InChI=1S/C35H53N7O10/c1-20(2)16-25-33(48)42(6)18-28(44)37-27(19-52-22(5)43)30(45)36-15-11-10-14-24(31(46)41-29(21(3)4)32(47)38-25)39-35(51)40-26(34(49)50)17-23-12-8-7-9-13-23/h7-9,12-13,20-21,24-27,29H,10-11,14-19H2,1-6H3,(H,36,45)(H,37,44)(H,38,47)(H,41,46)(H,49,50)(H2,39,40,51)/t24-,25+,26-,27+,29+/m1/s1.

What are the key properties of (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid?

(2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid has a molecular weight of 731.85 g/mol, XLogP of -0.17, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-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-phenylpropanoic acid is sourced from PubChem (CID 146683809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).