ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C33H49N5O8 — CID 10168357

About ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10168357) has the molecular formula C33H49N5O8 and a molecular weight of 643.78 g/mol. Its IUPAC name is ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 10168357
• Molecular Formula: C33H49N5O8
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.36
• IUPAC Name: ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCOC(=O)NC(C(=O)NC(c1ccccc1)C(O)CCN(Cc1ccc(O)cc1)NC(=O)C(NC(=O)OCC)C(C)C)C(C)C
• InChI: InChI=1S/C33H49N5O8/c1-7-45-32(43)35-27(21(3)4)30(41)34-29(24-12-10-9-11-13-24)26(40)18-19-38(20-23-14-16-25(39)17-15-23)37-31(42)28(22(5)6)36-33(44)46-8-2/h9-17,21-22,26-29,39-40H,7-8,18-20H2,1-6H3,(H,34,41)(H,35,43)(H,36,44)(H,37,42)
• InChIKey: KTKQUDWLHDOEFE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 178.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10168357) is ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)NC(c1ccccc1)C(O)CCN(Cc1ccc(O)cc1)NC(=O)C(NC(=O)OCC)C(C)C)C(C)C.

What is the InChIKey of ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KTKQUDWLHDOEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O8/c1-7-45-32(43)35-27(21(3)4)30(41)34-29(24-12-10-9-11-13-24)26(40)18-19-38(20-23-14-16-25(39)17-15-23)37-31(42)28(22(5)6)36-33(44)46-8-2/h9-17,21-22,26-29,39-40H,7-8,18-20H2,1-6H3,(H,34,41)(H,35,43)(H,36,44)(H,37,42).

What are the key properties of ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 643.78 g/mol, XLogP of 3.38, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[2-[4-[[2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]-3-hydroxy-4-phenylbutyl]-2-[(4-hydroxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10168357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).