(3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

C45H63N7O12 — CID 70094307

About (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

(3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid (PubChem CID 70094307) has the molecular formula C45H63N7O12 and a molecular weight of 894.04 g/mol. Its IUPAC name is (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
• PubChem CID: 70094307
• Molecular Formula: C45H63N7O12
• Molecular Weight: 894.04 g/mol
• Exact Mass: 893.45
• IUPAC Name: (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
• SMILES: CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)CNc1ccccc1C(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C45H63N7O12/c1-8-9-17-30(39(60)41(46)61)50-42(62)32(21-25(2)3)51-44(64)40(45(5,6)7)52-43(63)33(22-27-15-11-10-14-26(27)4)49-35(54)24-47-29-18-13-12-16-28(29)38(59)31(23-37(57)58)48-34(53)19-20-36(55)56/h10-16,18,25,30-33,40,47H,8-9,17,19-24H2,1-7H3,(H2,46,61)(H,48,53)(H,49,54)(H,50,62)(H,51,64)(H,52,63)(H,55,56)(H,57,58)/t30?,31-,32-,33-,40+/m0/s1
• InChIKey: PZBRDIPZJXYHDG-QRHINHBBSA-N
• XLogP: 1.93
• TPSA: 309.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.04
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid (CID 70094307) is (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid is CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)CNc1ccccc1C(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The InChIKey is PZBRDIPZJXYHDG-QRHINHBBSA-N. The full InChI is InChI=1S/C45H63N7O12/c1-8-9-17-30(39(60)41(46)61)50-42(62)32(21-25(2)3)51-44(64)40(45(5,6)7)52-43(63)33(22-27-15-11-10-14-26(27)4)49-35(54)24-47-29-18-13-12-16-28(29)38(59)31(23-37(57)58)48-34(53)19-20-36(55)56/h10-16,18,25,30-33,40,47H,8-9,17,19-24H2,1-7H3,(H2,46,61)(H,48,53)(H,49,54)(H,50,62)(H,51,64)(H,52,63)(H,55,56)(H,57,58)/t30?,31-,32-,33-,40+/m0/s1.

What are the key properties of (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

(3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid has a molecular weight of 894.04 g/mol, XLogP of 1.93, 27 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-amino-1,2-dioxoheptan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]phenyl]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 70094307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).