methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

C48H75N7O10 — CID 123825505

About methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 123825505) has the molecular formula C48H75N7O10 and a molecular weight of 910.17 g/mol. Its IUPAC name is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 123825505
• Molecular Formula: C48H75N7O10
• Molecular Weight: 910.17 g/mol
• Exact Mass: 909.56
• IUPAC Name: methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1ccnc(NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C48H75N7O10/c1-14-31(4)42(54(10)40(57)28-50-45(59)41(30(2)3)53(9)29-34-22-23-49-38(26-34)52-47(61)65-48(6,7)8)37(62-11)27-39(56)55-24-18-21-36(55)43(63-12)32(5)44(58)51-35(46(60)64-13)25-33-19-16-15-17-20-33/h15-17,19-20,22-23,26,30-32,35-37,41-43H,14,18,21,24-25,27-29H2,1-13H3,(H,50,59)(H,51,58)(H,49,52,61)
• InChIKey: OESRDLBERRQKSF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 198.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.17
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 123825505) is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1ccnc(NC(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is OESRDLBERRQKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75N7O10/c1-14-31(4)42(54(10)40(57)28-50-45(59)41(30(2)3)53(9)29-34-22-23-49-38(26-34)52-47(61)65-48(6,7)8)37(62-11)27-39(56)55-24-18-21-36(55)43(63-12)32(5)44(58)51-35(46(60)64-13)25-33-19-16-15-17-20-33/h15-17,19-20,22-23,26,30-32,35-37,41-43H,14,18,21,24-25,27-29H2,1-13H3,(H,50,59)(H,51,58)(H,49,52,61).

What are the key properties of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 910.17 g/mol, XLogP of 4.82, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 123825505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).