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

C40H62N6O7 — CID 118577733

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

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 118577733) has the molecular formula C40H62N6O7 and a molecular weight of 738.97 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 118577733
• Molecular Formula: C40H62N6O7
• Molecular Weight: 738.97 g/mol
• Exact Mass: 738.47
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CCc1ccnc(NC(C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)OC)C(C)C)n1
• InChI: InChI=1S/C40H62N6O7/c1-11-26(5)35(45(7)38(49)34(25(3)4)44-40-41-21-20-29(12-2)42-40)32(51-8)24-33(47)46-22-16-19-31(46)36(52-9)27(6)37(48)43-30(39(50)53-10)23-28-17-14-13-15-18-28/h13-15,17-18,20-21,25-27,30-32,34-36H,11-12,16,19,22-24H2,1-10H3,(H,43,48)(H,41,42,44)/t26-,27+,30-,31-,32+,34?,35-,36+/m0/s1
• InChIKey: FIXDYMNLVLMQMR-IBXFLNLPSA-N
• XLogP: 4.30
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.97
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 118577733) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CCc1ccnc(NC(C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)OC)C(C)C)n1.

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

The InChIKey is FIXDYMNLVLMQMR-IBXFLNLPSA-N. The full InChI is InChI=1S/C40H62N6O7/c1-11-26(5)35(45(7)38(49)34(25(3)4)44-40-41-21-20-29(12-2)42-40)32(51-8)24-33(47)46-22-16-19-31(46)36(52-9)27(6)37(48)43-30(39(50)53-10)23-28-17-14-13-15-18-28/h13-15,17-18,20-21,25-27,30-32,34-36H,11-12,16,19,22-24H2,1-10H3,(H,43,48)(H,41,42,44)/t26-,27+,30-,31-,32+,34?,35-,36+/m0/s1.

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

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 738.97 g/mol, XLogP of 4.30, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(4-ethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118577733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).