(2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide

C26H43N7O5 — CID 145131171

About (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide

(2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide (PubChem CID 145131171) has the molecular formula C26H43N7O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide
• PubChem CID: 145131171
• Molecular Formula: C26H43N7O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.33
• IUPAC Name: (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide
• SMILES: CN[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(CN)NC(=O)C(C)C(OC)C2CCCN2C=O)cc1
• InChI: InChI=1S/C26H43N7O5/c1-17(23(38-3)22-7-5-13-33(22)16-34)24(35)32-20(15-27)14-18-8-10-19(11-9-18)31-25(36)21(29-2)6-4-12-30-26(28)37/h8-11,16-17,20-23,29H,4-7,12-15,27H2,1-3H3,(H,31,36)(H,32,35)(H3,28,30,37)/t17?,20?,21-,22?,23?/m0/s1
• InChIKey: CCRFDVBJELCUHM-UKAOBUODSA-N
• XLogP: -0.08
• TPSA: 180.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide?

The IUPAC name of (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide (CID 145131171) is (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide.

What is the SMILES notation for (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide?

The canonical SMILES for (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide is CN[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC(CN)NC(=O)C(C)C(OC)C2CCCN2C=O)cc1.

What is the InChIKey of (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide?

The InChIKey is CCRFDVBJELCUHM-UKAOBUODSA-N. The full InChI is InChI=1S/C26H43N7O5/c1-17(23(38-3)22-7-5-13-33(22)16-34)24(35)32-20(15-27)14-18-8-10-19(11-9-18)31-25(36)21(29-2)6-4-12-30-26(28)37/h8-11,16-17,20-23,29H,4-7,12-15,27H2,1-3H3,(H,31,36)(H,32,35)(H3,28,30,37)/t17?,20?,21-,22?,23?/m0/s1.

What are the key properties of (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide?

(2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide has a molecular weight of 533.67 g/mol, XLogP of -0.08, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[3-amino-2-[[3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-(methylamino)pentanamide is sourced from PubChem (CID 145131171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).