N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C63H105N9O11 — CID 123518393

About N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 123518393) has the molecular formula C63H105N9O11 and a molecular weight of 1164.58 g/mol. Its IUPAC name is N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 123518393
• Molecular Formula: C63H105N9O11
• Molecular Weight: 1164.58 g/mol
• Exact Mass: 1163.79
• IUPAC Name: N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CCCCc1ccc(CC(NC(=O)C(C)C(OC)C2CCCN2C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN2C(=O)C3C(C)(CC)C3(CC)C2=O)C(C)C)C(N)=O)cc1
• InChI: InChI=1S/C63H105N9O11/c1-16-20-26-43-30-32-44(33-31-43)37-45(56(64)76)65-57(77)42(10)54(83-15)46-27-24-36-71(46)50(75)38-47(82-14)53(41(9)17-2)70(13)59(79)51(39(5)6)66-58(78)52(40(7)8)69(12)34-25-29-49(74)68-67-48(73)28-22-21-23-35-72-60(80)55-62(11,18-3)63(55,19-4)61(72)81/h30-33,39-42,45-47,51-55H,16-29,34-38H2,1-15H3,(H2,64,76)(H,65,77)(H,66,78)(H,67,73)(H,68,74)
• InChIKey: PQZGOWUZLKPTDU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 259.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.58
LogP ≤ 5	5.86
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-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 123518393) is N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCCCc1ccc(CC(NC(=O)C(C)C(OC)C2CCCN2C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN2C(=O)C3C(C)(CC)C3(CC)C2=O)C(C)C)C(N)=O)cc1.

What is the InChIKey of N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is PQZGOWUZLKPTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H105N9O11/c1-16-20-26-43-30-32-44(33-31-43)37-45(56(64)76)65-57(77)42(10)54(83-15)46-27-24-36-71(46)50(75)38-47(82-14)53(41(9)17-2)70(13)59(79)51(39(5)6)66-58(78)52(40(7)8)69(12)34-25-29-49(74)68-67-48(73)28-22-21-23-35-72-60(80)55-62(11,18-3)63(55,19-4)61(72)81/h30-33,39-42,45-47,51-55H,16-29,34-38H2,1-15H3,(H2,64,76)(H,65,77)(H,66,78)(H,67,73)(H,68,74).

What are the key properties of N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 1164.58 g/mol, XLogP of 5.86, 36 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-[[1-amino-3-(4-butylphenyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-[[4-[2-[6-(1,6-diethyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 123518393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).