(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide

C43H71N7O8 — CID 134536176

About (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide

(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide (PubChem CID 134536176) has the molecular formula C43H71N7O8 and a molecular weight of 814.08 g/mol. Its IUPAC name is (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide
• PubChem CID: 134536176
• Molecular Formula: C43H71N7O8
• Molecular Weight: 814.08 g/mol
• Exact Mass: 813.54
• IUPAC Name: (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N1CCNCC1)C(C)C
• InChI: InChI=1S/C43H71N7O8/c1-11-29(6)38(48(8)43(56)36(27(2)3)47-42(55)37(28(4)5)49-22-19-44-20-23-49)34(57-9)25-35(52)50-21-15-18-33(50)39(58-10)30(7)40(53)46-32(41(54)45-26-51)24-31-16-13-12-14-17-31/h12-14,16-17,26-30,32-34,36-39,44H,11,15,18-25H2,1-10H3,(H,46,53)(H,47,55)(H,45,51,54)/t29-,30+,32-,33-,34?,36-,37-,38-,39+/m0/s1
• InChIKey: RZUPAUCUWDNEAQ-LRGGMAAQSA-N
• XLogP: 1.98
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	814.08
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide (CID 134536176) is (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N1CCNCC1)C(C)C.

What is the InChIKey of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

The InChIKey is RZUPAUCUWDNEAQ-LRGGMAAQSA-N. The full InChI is InChI=1S/C43H71N7O8/c1-11-29(6)38(48(8)43(56)36(27(2)3)47-42(55)37(28(4)5)49-22-19-44-20-23-49)34(57-9)25-35(52)50-21-15-18-33(50)39(58-10)30(7)40(53)46-32(41(54)45-26-51)24-31-16-13-12-14-17-31/h12-14,16-17,26-30,32-34,36-39,44H,11,15,18-25H2,1-10H3,(H,46,53)(H,47,55)(H,45,51,54)/t29-,30+,32-,33-,34?,36-,37-,38-,39+/m0/s1.

What are the key properties of (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide?

(2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide has a molecular weight of 814.08 g/mol, XLogP of 1.98, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-formamido-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-piperazin-1-ylbutanoyl]amino]butanamide is sourced from PubChem (CID 134536176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).