(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C45H65N9O12 — CID 644148

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 644148) has the molecular formula C45H65N9O12 and a molecular weight of 924.07 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 644148
• Molecular Formula: C45H65N9O12
• Molecular Weight: 924.07 g/mol
• Exact Mass: 923.48
• IUPAC Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NN(C)c1ccccc1
• InChI: InChI=1S/C45H65N9O12/c1-8-22-54(45(65)51-52(7)31-18-14-11-15-19-31)50-42(62)35-23-32(66-26-30-16-12-10-13-17-30)25-53(35)44(64)38(27(3)4)48-43(63)39(28(5)9-2)49-40(60)33(20-21-36(56)57)47-41(61)34(24-37(58)59)46-29(6)55/h10-19,27-28,32-35,38-39H,8-9,20-26H2,1-7H3,(H,46,55)(H,47,61)(H,48,63)(H,49,60)(H,50,62)(H,51,65)(H,56,57)(H,58,59)/t28-,32+,33+,34-,35-,38-,39-/m0/s1
• InChIKey: ZUXXBCGSGVJVMR-YEFARLPMSA-N
• XLogP: 1.68
• TPSA: 285.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.07
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 644148) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NN(C)c1ccccc1.

What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZUXXBCGSGVJVMR-YEFARLPMSA-N. The full InChI is InChI=1S/C45H65N9O12/c1-8-22-54(45(65)51-52(7)31-18-14-11-15-19-31)50-42(62)35-23-32(66-26-30-16-12-10-13-17-30)25-53(35)44(64)38(27(3)4)48-43(63)39(28(5)9-2)49-40(60)33(20-21-36(56)57)47-41(61)34(24-37(58)59)46-29(6)55/h10-19,27-28,32-35,38-39H,8-9,20-26H2,1-7H3,(H,46,55)(H,47,61)(H,48,63)(H,49,60)(H,50,62)(H,51,65)(H,56,57)(H,58,59)/t28-,32+,33+,34-,35-,38-,39-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 924.07 g/mol, XLogP of 1.68, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 644148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).