(2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

C44H63N7O10 — CID 163150377

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

(2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 163150377) has the molecular formula C44H63N7O10 and a molecular weight of 850.03 g/mol. Its IUPAC name is (2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• PubChem CID: 163150377
• Molecular Formula: C44H63N7O10
• Molecular Weight: 850.03 g/mol
• Exact Mass: 849.46
• IUPAC Name: (2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-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](COC(C)=O)NC(=O)[C@@H](CCc2ccccc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O
• InChI: InChI=1S/C44H63N7O10/c1-7-28(4)37(43(58)59)50-44(60)48-32-20-14-15-25-45-38(53)34(26-61-29(5)52)47-40(55)35(24-22-31-18-12-9-13-19-31)51(6)42(57)33(23-21-30-16-10-8-11-17-30)46-41(56)36(27(2)3)49-39(32)54/h8-13,16-19,27-28,32-37H,7,14-15,20-26H2,1-6H3,(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)/t28-,32-,33-,34-,35+,36+,37-/m0/s1
• InChIKey: NCWPSTXGSLXTDR-WYXXVLCHSA-N
• XLogP: 2.22
• TPSA: 241.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.03
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (CID 163150377) is (2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

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

The canonical SMILES for (2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-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](COC(C)=O)NC(=O)[C@@H](CCc2ccccc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O)C(=O)O.

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

The InChIKey is NCWPSTXGSLXTDR-WYXXVLCHSA-N. The full InChI is InChI=1S/C44H63N7O10/c1-7-28(4)37(43(58)59)50-44(60)48-32-20-14-15-25-45-38(53)34(26-61-29(5)52)47-40(55)35(24-22-31-18-12-9-13-19-31)51(6)42(57)33(23-21-30-16-10-8-11-17-30)46-41(56)36(27(2)3)49-39(32)54/h8-13,16-19,27-28,32-37H,7,14-15,20-26H2,1-6H3,(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)/t28-,32-,33-,34-,35+,36+,37-/m0/s1.

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

(2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 850.03 g/mol, XLogP of 2.22, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(3S,6R,9S,12R,15S)-3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 163150377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).