methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate

C42H67N3O8 — CID 158501938

About methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate

methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate (PubChem CID 158501938) has the molecular formula C42H67N3O8 and a molecular weight of 742.01 g/mol. Its IUPAC name is methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate.

Molecular Properties

• Compound Name: methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate
• PubChem CID: 158501938
• Molecular Formula: C42H67N3O8
• Molecular Weight: 742.01 g/mol
• Exact Mass: 741.49
• IUPAC Name: methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C(=O)OC)C1(c2ccccc2)CC1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C
• InChI: InChI=1S/C42H67N3O8/c1-12-27(4)37(44(8)39(49)30(26(2)3)23-35(47)41(6,7)43)34(51-9)25-36(48)45-22-16-19-32(45)38(52-10)28(5)33(46)24-31(40(50)53-11)42(20-21-42)29-17-14-13-15-18-29/h13-15,17-18,26-28,30-32,34,37-38H,12,16,19-25,43H2,1-11H3/t27-,28-,30-,31+,32-,34+,37-,38+/m0/s1
• InChIKey: JZZFAEWEVOELKG-VRPBXKNKSA-N
• XLogP: 5.36
• TPSA: 145.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate?

The IUPAC name of methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate (CID 158501938) is methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate.

What is the SMILES notation for methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate?

The canonical SMILES for methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C(=O)OC)C1(c2ccccc2)CC1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C.

What is the InChIKey of methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate?

The InChIKey is JZZFAEWEVOELKG-VRPBXKNKSA-N. The full InChI is InChI=1S/C42H67N3O8/c1-12-27(4)37(44(8)39(49)30(26(2)3)23-35(47)41(6,7)43)34(51-9)25-36(48)45-22-16-19-32(45)38(52-10)28(5)33(46)24-31(40(50)53-11)42(20-21-42)29-17-14-13-15-18-29/h13-15,17-18,26-28,30-32,34,37-38H,12,16,19-25,43H2,1-11H3/t27-,28-,30-,31+,32-,34+,37-,38+/m0/s1.

What are the key properties of methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate?

methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate has a molecular weight of 742.01 g/mol, XLogP of 5.36, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(1-phenylcyclopropyl)hexanoate is sourced from PubChem (CID 158501938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).