2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C45H77N7O9 — CID 134562703

About 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134562703) has the molecular formula C45H77N7O9 and a molecular weight of 860.15 g/mol. Its IUPAC name is 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 134562703
• Molecular Formula: C45H77N7O9
• Molecular Weight: 860.15 g/mol
• Exact Mass: 859.58
• IUPAC Name: 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(/N=C(\N(C)C)N(C)CCN(C)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C45H77N7O9/c1-16-30(4)38(51(13)41(55)37(29(2)3)47-43(48(9)10)49(11)25-26-50(12)44(58)61-45(6,7)8)35(59-14)28-36(53)52-24-20-23-34(52)39(60-15)31(5)40(54)46-33(42(56)57)27-32-21-18-17-19-22-32/h17-19,21-22,29-31,33-35,37-39H,16,20,23-28H2,1-15H3,(H,46,54)(H,56,57)/b47-43+/t30?,31?,33?,34-,35?,37?,38?,39?/m0/s1
• InChIKey: HKSRHJAFQSTLAH-XVFQRQHMSA-N
• XLogP: 4.46
• TPSA: 173.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	860.15
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 134562703) is 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]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-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(/N=C(\N(C)C)N(C)CCN(C)C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is HKSRHJAFQSTLAH-XVFQRQHMSA-N. The full InChI is InChI=1S/C45H77N7O9/c1-16-30(4)38(51(13)41(55)37(29(2)3)47-43(48(9)10)49(11)25-26-50(12)44(58)61-45(6,7)8)35(59-14)28-36(53)52-24-20-23-34(52)39(60-15)31(5)40(54)46-33(42(56)57)27-32-21-18-17-19-22-32/h17-19,21-22,29-31,33-35,37-39H,16,20,23-28H2,1-15H3,(H,46,54)(H,56,57)/b47-43+/t30?,31?,33?,34-,35?,37?,38?,39?/m0/s1.

What are the key properties of 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 860.15 g/mol, XLogP of 4.46, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134562703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).