benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C41H49N5O8 — CID 130252104

About benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 130252104) has the molecular formula C41H49N5O8 and a molecular weight of 739.87 g/mol. Its IUPAC name is benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 130252104
• Molecular Formula: C41H49N5O8
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.36
• IUPAC Name: benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCN4CCCCC4)NC(=O)C(NC(=O)OCc4ccccc4)C(C)C)cc3)ccc12
• InChI: InChI=1S/C41H49N5O8/c1-27(2)37(45-41(51)53-25-29-11-6-4-7-12-29)39(49)44-34(13-10-22-46-20-8-5-9-21-46)38(48)42-31-16-14-30(15-17-31)26-52-40(50)43-32-18-19-33-28(3)23-36(47)54-35(33)24-32/h4,6-7,11-12,14-19,23-24,27,34,37H,5,8-10,13,20-22,25-26H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)(H,45,51)/t34-,37?/m0/s1
• InChIKey: TUSMSNQUAUPXHO-ZTPFDXHGSA-N
• XLogP: 6.49
• TPSA: 168.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 130252104) is benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCN4CCCCC4)NC(=O)C(NC(=O)OCc4ccccc4)C(C)C)cc3)ccc12.

What is the InChIKey of benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is TUSMSNQUAUPXHO-ZTPFDXHGSA-N. The full InChI is InChI=1S/C41H49N5O8/c1-27(2)37(45-41(51)53-25-29-11-6-4-7-12-29)39(49)44-34(13-10-22-46-20-8-5-9-21-46)38(48)42-31-16-14-30(15-17-31)26-52-40(50)43-32-18-19-33-28(3)23-36(47)54-35(33)24-32/h4,6-7,11-12,14-19,23-24,27,34,37H,5,8-10,13,20-22,25-26H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)(H,45,51)/t34-,37?/m0/s1.

What are the key properties of benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 739.87 g/mol, XLogP of 6.49, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-methyl-1-[[(2S)-1-[4-[(4-methyl-2-oxochromen-7-yl)carbamoyloxymethyl]anilino]-1-oxo-5-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130252104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).