(4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid

C42H74N8O12 — CID 172675275

About (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid (PubChem CID 172675275) has the molecular formula C42H74N8O12 and a molecular weight of 883.10 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid
• PubChem CID: 172675275
• Molecular Formula: C42H74N8O12
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.54
• IUPAC Name: (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(C)C)[C@@H](C)OC1=O
• InChI: InChI=1S/C42H74N8O12/c1-12-24(10)33-42(61)62-25(11)34(50-36(55)27(13-14-32(52)53)44-35(54)26(43)15-20(2)3)41(60)47-29(17-22(6)7)37(56)45-28(16-21(4)5)38(57)48-31(19-51)40(59)46-30(18-23(8)9)39(58)49-33/h20-31,33-34,51H,12-19,43H2,1-11H3,(H,44,54)(H,45,56)(H,46,59)(H,47,60)(H,48,57)(H,49,58)(H,50,55)(H,52,53)/t24-,25+,26+,27+,28+,29-,30-,31+,33-,34+/m0/s1
• InChIKey: CBIVEUNODQZTOS-RLXBKRTPSA-N
• XLogP: -0.26
• TPSA: 313.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.10
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid (CID 172675275) is (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(C)C)[C@@H](C)OC1=O.

What is the InChIKey of (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid?

The InChIKey is CBIVEUNODQZTOS-RLXBKRTPSA-N. The full InChI is InChI=1S/C42H74N8O12/c1-12-24(10)33-42(61)62-25(11)34(50-36(55)27(13-14-32(52)53)44-35(54)26(43)15-20(2)3)41(60)47-29(17-22(6)7)37(56)45-28(16-21(4)5)38(57)48-31(19-51)40(59)46-30(18-23(8)9)39(58)49-33/h20-31,33-34,51H,12-19,43H2,1-11H3,(H,44,54)(H,45,56)(H,46,59)(H,47,60)(H,48,57)(H,49,58)(H,50,55)(H,52,53)/t24-,25+,26+,27+,28+,29-,30-,31+,33-,34+/m0/s1.

What are the key properties of (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid has a molecular weight of 883.10 g/mol, XLogP of -0.26, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[[(3S,6S,9R,12R,15S,18R,19R)-3-[(2S)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 172675275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).