2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C46H71N5O9 — CID 118914651

About 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 118914651) has the molecular formula C46H71N5O9 and a molecular weight of 838.10 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 118914651
• Molecular Formula: C46H71N5O9
• Molecular Weight: 838.10 g/mol
• Exact Mass: 837.53
• IUPAC Name: 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)Cc1ccc(O)cc1)C(C)C
• InChI: InChI=1S/C46H71N5O9/c1-12-30(6)41(50(9)45(56)39(28(2)3)48-44(55)40(29(4)5)49(8)27-33-20-22-34(52)23-21-33)37(59-10)26-38(53)51-24-16-19-36(51)42(60-11)31(7)43(54)47-35(46(57)58)25-32-17-14-13-15-18-32/h13-15,17-18,20-23,28-31,35-37,39-42,52H,12,16,19,24-27H2,1-11H3,(H,47,54)(H,48,55)(H,57,58)/t30-,31+,35?,36?,37+,39?,40?,41-,42+/m0/s1
• InChIKey: XBQZATHCPKSHHD-QEZCFHMFSA-N
• XLogP: 4.72
• TPSA: 178.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	838.10
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 118914651) is 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)Cc1ccc(O)cc1)C(C)C.

What is the InChIKey of 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is XBQZATHCPKSHHD-QEZCFHMFSA-N. The full InChI is InChI=1S/C46H71N5O9/c1-12-30(6)41(50(9)45(56)39(28(2)3)48-44(55)40(29(4)5)49(8)27-33-20-22-34(52)23-21-33)37(59-10)26-38(53)51-24-16-19-36(51)42(60-11)31(7)43(54)47-35(46(57)58)25-32-17-14-13-15-18-32/h13-15,17-18,20-23,28-31,35-37,39-42,52H,12,16,19,24-27H2,1-11H3,(H,47,54)(H,48,55)(H,57,58)/t30-,31+,35?,36?,37+,39?,40?,41-,42+/m0/s1.

What are the key properties of 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 838.10 g/mol, XLogP of 4.72, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[(4-hydroxyphenyl)methyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118914651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).