methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate

C96H137N11O18 — CID 157069046

About methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate

methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate (PubChem CID 157069046) has the molecular formula C96H137N11O18 and a molecular weight of 1733.21 g/mol. Its IUPAC name is methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate
• PubChem CID: 157069046
• Molecular Formula: C96H137N11O18
• Molecular Weight: 1733.21 g/mol
• Exact Mass: 1732.01
• IUPAC Name: methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate
• SMILES: CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(CC(=O)OC)C1=O.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H]3CN(CC(=O)OC)C3=O)cc2)cc1
• InChI: InChI=1S/C51H73N5O10.C45H64N6O8/c1-8-10-12-17-40(43(57)31-39-32-55(48(39)62)33-45(59)65-7)53-46(60)34(3)30-44(58)42-19-15-29-56(42)49(63)41(18-13-14-28-52-50(64)66-51(4,5)6)54-47(61)38-26-24-37(25-27-38)36-22-20-35(21-23-36)16-11-9-2;1-4-5-11-31-15-17-32(18-16-31)33-19-21-34(22-20-33)43(56)49-37(13-7-9-24-47)45(58)51-25-10-14-38(51)40(53)26-30(2)42(55)48-36(12-6-8-23-46)39(52)27-35-28-50(44(35)57)29-41(54)59-3/h20-27,34,39-42H,8-19,28-33H2,1-7H3,(H,52,64)(H,53,60)(H,54,61);15-22,30,35-38H,4-14,23-29,46-47H2,1-3H3,(H,48,55)(H,49,56)/t34-,39-,40+,41+,42+;30-,35-,36+,37+,38+/m11/s1
• InChIKey: ACFDDTUQBSVTPF-CDMVORITSA-N
• XLogP: 10.45
• TPSA: 408.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1733.21
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate?

The IUPAC name of methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate (CID 157069046) is methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate is CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H]1CN(CC(=O)OC)C1=O.CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H]3CN(CC(=O)OC)C3=O)cc2)cc1.

What is the InChIKey of methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate?

The InChIKey is ACFDDTUQBSVTPF-CDMVORITSA-N. The full InChI is InChI=1S/C51H73N5O10.C45H64N6O8/c1-8-10-12-17-40(43(57)31-39-32-55(48(39)62)33-45(59)65-7)53-46(60)34(3)30-44(58)42-19-15-29-56(42)49(63)41(18-13-14-28-52-50(64)66-51(4,5)6)54-47(61)38-26-24-37(25-27-38)36-22-20-35(21-23-36)16-11-9-2;1-4-5-11-31-15-17-32(18-16-31)33-19-21-34(22-20-33)43(56)49-37(13-7-9-24-47)45(58)51-25-10-14-38(51)40(53)26-30(2)42(55)48-36(12-6-8-23-46)39(52)27-35-28-50(44(35)57)29-41(54)59-3/h20-27,34,39-42H,8-19,28-33H2,1-7H3,(H,52,64)(H,53,60)(H,54,61);15-22,30,35-38H,4-14,23-29,46-47H2,1-3H3,(H,48,55)(H,49,56)/t34-,39-,40+,41+,42+;30-,35-,36+,37+,38+/m11/s1.

What are the key properties of methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate?

methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate has a molecular weight of 1733.21 g/mol, XLogP of 10.45, 51 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R)-3-[(3S)-7-amino-3-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxoheptyl]-2-oxoazetidin-1-yl]acetate;methyl 2-[(3R)-3-[(3S)-3-[[(2R)-4-[(2S)-1-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2-oxooctyl]-2-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 157069046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).