propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate

C24H38N6O7 — CID 145243994

About propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate

propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate (PubChem CID 145243994) has the molecular formula C24H38N6O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate
• PubChem CID: 145243994
• Molecular Formula: C24H38N6O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.28
• IUPAC Name: propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate
• SMILES: CC(C)OC(=O)CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc1
• InChI: InChI=1S/C24H38N6O7/c1-14(2)20(25)22(33)30-18(6-5-11-27-23(26)34)21(32)29-17-9-7-16(8-10-17)13-36-24(35)28-12-19(31)37-15(3)4/h7-10,14-15,18,20H,5-6,11-13,25H2,1-4H3,(H,28,35)(H,29,32)(H,30,33)(H3,26,27,34)
• InChIKey: OZNAXVSLVDJYPB-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 203.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate?

The IUPAC name of propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate (CID 145243994) is propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate.

What is the SMILES notation for propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate?

The canonical SMILES for propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate is CC(C)OC(=O)CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)cc1.

What is the InChIKey of propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate?

The InChIKey is OZNAXVSLVDJYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O7/c1-14(2)20(25)22(33)30-18(6-5-11-27-23(26)34)21(32)29-17-9-7-16(8-10-17)13-36-24(35)28-12-19(31)37-15(3)4/h7-10,14-15,18,20H,5-6,11-13,25H2,1-4H3,(H,28,35)(H,29,32)(H,30,33)(H3,26,27,34).

What are the key properties of propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate?

propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate has a molecular weight of 522.60 g/mol, XLogP of 0.72, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate is sourced from PubChem (CID 145243994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).