tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate

C24H45N7O5 — CID 10649402

About tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate (PubChem CID 10649402) has the molecular formula C24H45N7O5 and a molecular weight of 511.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 10649402
• Molecular Formula: C24H45N7O5
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.35
• IUPAC Name: tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
• SMILES: CCNC(=NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC
• InChI: InChI=1S/C24H45N7O5/c1-7-26-22(27-8-2)28-14-10-9-12-17(30-23(35)36-24(4,5)6)21(34)31-15-11-13-18(31)20(33)29-16(3)19(25)32/h16-18H,7-15H2,1-6H3,(H2,25,32)(H,29,33)(H,30,35)(H2,26,27,28)/t16-,17-,18+/m1/s1
• InChIKey: IQKIOZJPZGSKSY-KURKYZTESA-N
• XLogP: 0.61
• TPSA: 167.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate (CID 10649402) is tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate is CCNC(=NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC.

What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate?

The InChIKey is IQKIOZJPZGSKSY-KURKYZTESA-N. The full InChI is InChI=1S/C24H45N7O5/c1-7-26-22(27-8-2)28-14-10-9-12-17(30-23(35)36-24(4,5)6)21(34)31-15-11-13-18(31)20(33)29-16(3)19(25)32/h16-18H,7-15H2,1-6H3,(H2,25,32)(H,29,33)(H,30,35)(H2,26,27,28)/t16-,17-,18+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 511.67 g/mol, XLogP of 0.61, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 10649402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).