N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide

C63H94N8O11 — CID 123496454

About N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide

N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide (PubChem CID 123496454) has the molecular formula C63H94N8O11 and a molecular weight of 1139.49 g/mol. Its IUPAC name is N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide
• PubChem CID: 123496454
• Molecular Formula: C63H94N8O11
• Molecular Weight: 1139.49 g/mol
• Exact Mass: 1138.70
• IUPAC Name: N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide
• SMILES: CCC(C)C(CC1CC1C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)OC
• InChI: InChI=1S/C63H94N8O11/c1-11-42(6)47(51(81-9)38-56(76)70-34-21-27-50(70)60(82-10)43(7)61(78)65-49(35-44-23-15-12-16-24-44)62(79)64-39-45-25-17-13-18-26-45)36-46-37-48(46)59(77)57(40(2)3)66-63(80)58(41(4)5)69(8)32-22-29-53(73)68-67-52(72)28-19-14-20-33-71-54(74)30-31-55(71)75/h12-13,15-18,23-26,30-31,40-43,46-51,57-58,60H,11,14,19-22,27-29,32-39H2,1-10H3,(H,64,79)(H,65,78)(H,66,80)(H,67,72)(H,68,73)
• InChIKey: WHJBQLTZCZDERL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 241.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.49
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide?

The IUPAC name of N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide (CID 123496454) is N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide.

What is the SMILES notation for N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide?

The canonical SMILES for N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide is CCC(C)C(CC1CC1C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)OC.

What is the InChIKey of N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide?

The InChIKey is WHJBQLTZCZDERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H94N8O11/c1-11-42(6)47(51(81-9)38-56(76)70-34-21-27-50(70)60(82-10)43(7)61(78)65-49(35-44-23-15-12-16-24-44)62(79)64-39-45-25-17-13-18-26-45)36-46-37-48(46)59(77)57(40(2)3)66-63(80)58(41(4)5)69(8)32-22-29-53(73)68-67-52(72)28-19-14-20-33-71-54(74)30-31-55(71)75/h12-13,15-18,23-26,30-31,40-43,46-51,57-58,60H,11,14,19-22,27-29,32-39H2,1-10H3,(H,64,79)(H,65,78)(H,66,80)(H,67,72)(H,68,73).

What are the key properties of N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide?

N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide has a molecular weight of 1139.49 g/mol, XLogP of 5.85, 35 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-[2-[3-[[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]cyclopropyl]-3-methyl-1-oxobutan-2-yl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide is sourced from PubChem (CID 123496454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).