N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

C35H48N4O5 — CID 10282293

IUPACN-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)C34CC5CC(CC3C5)C4)ccc12
InChIInChI=1S/C35H48N4O5/c1-21-13-31(40)44-30-18-26(10-11-27(21)30)37-32(41)28(9-5-6-12-36)38-33(42)29(17-22-7-3-2-4-8-22)39-34(43)35-19-23-14-24(20-35)16-25(35)15-23/h10-11,13,18,22-25,28-29H,2-9,12,14-17,19-20,36H2,1H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyPJQOTTPJQQPZQS-UHFFFAOYSA-N
MW604.79 g/mol
LogP4.94
Rot. Bonds12

About N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 10282293) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID10282293
Molecular FormulaC35H48N4O5
Molecular Weight604.79 g/mol
Exact Mass604.36
IUPAC NameN-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)C34CC5CC(CC3C5)C4)ccc12
InChIInChI=1S/C35H48N4O5/c1-21-13-31(40)44-30-18-26(10-11-27(21)30)37-32(41)28(9-5-6-12-36)38-33(42)29(17-22-7-3-2-4-8-22)39-34(43)35-19-23-14-24(20-35)16-25(35)15-23/h10-11,13,18,22-25,28-29H,2-9,12,14-17,19-20,36H2,1H3,(H,37,41)(H,38,42)(H,39,43)
InChIKeyPJQOTTPJQQPZQS-UHFFFAOYSA-N
XLogP4.94
TPSA143.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.79
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 10282293) is N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is Cc1cc(=O)oc2cc(NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)C34CC5CC(CC3C5)C4)ccc12.
What is the InChIKey of N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is PJQOTTPJQQPZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-21-13-31(40)44-30-18-26(10-11-27(21)30)37-32(41)28(9-5-6-12-36)38-33(42)29(17-22-7-3-2-4-8-22)39-34(43)35-19-23-14-24(20-35)16-25(35)15-23/h10-11,13,18,22-25,28-29H,2-9,12,14-17,19-20,36H2,1H3,(H,37,41)(H,38,42)(H,39,43).
What are the key properties of N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 604.79 g/mol, XLogP of 4.94, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 10282293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).