N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane

C60H96N8O10 — CID 172961722

About N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane

N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane (PubChem CID 172961722) has the molecular formula C60H96N8O10 and a molecular weight of 1089.47 g/mol. Its IUPAC name is N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane
• PubChem CID: 172961722
• Molecular Formula: C60H96N8O10
• Molecular Weight: 1089.47 g/mol
• Exact Mass: 1088.72
• IUPAC Name: N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane
• SMILES: C.C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](COc1ccc(/C(C)=N\NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C58H88N8O10.2CH4/c1-14-39(6)54(64(11)58(73)52(37(2)3)60-57(72)53(38(4)5)63(9)10)47(74-12)35-51(70)65-33-21-24-46(65)55(75-13)40(7)56(71)59-44(34-42-22-17-15-18-23-42)36-76-45-28-26-43(27-29-45)41(8)61-62-48(67)25-19-16-20-32-66-49(68)30-31-50(66)69;;/h15,17-18,22-23,26-31,37-40,44,46-47,52-55H,14,16,19-21,24-25,32-36H2,1-13H3,(H,59,71)(H,60,72)(H,62,67);2*1H4/b61-41-;;/t39-,40+,44-,46-,47+,52-,53-,54-,55+;;/m0../s1
• InChIKey: VXZILNHFRSXUJB-QGYKNRPSSA-N
• XLogP: 7.04
• TPSA: 208.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.47
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane?

The IUPAC name of N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane (CID 172961722) is N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane.

What is the SMILES notation for N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane?

The canonical SMILES for N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane is C.C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](COc1ccc(/C(C)=N\NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane?

The InChIKey is VXZILNHFRSXUJB-QGYKNRPSSA-N. The full InChI is InChI=1S/C58H88N8O10.2CH4/c1-14-39(6)54(64(11)58(73)52(37(2)3)60-57(72)53(38(4)5)63(9)10)47(74-12)35-51(70)65-33-21-24-46(65)55(75-13)40(7)56(71)59-44(34-42-22-17-15-18-23-42)36-76-45-28-26-43(27-29-45)41(8)61-62-48(67)25-19-16-20-32-66-49(68)30-31-50(66)69;;/h15,17-18,22-23,26-31,37-40,44,46-47,52-55H,14,16,19-21,24-25,32-36H2,1-13H3,(H,59,71)(H,60,72)(H,62,67);2*1H4/b61-41-;;/t39-,40+,44-,46-,47+,52-,53-,54-,55+;;/m0../s1.

What are the key properties of N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane?

N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane has a molecular weight of 1089.47 g/mol, XLogP of 7.04, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropoxy]phenyl]ethylideneamino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;methane is sourced from PubChem (CID 172961722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).