prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate

C32H35N3O6 — CID 69483996

IUPACprop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(COC)cc1
InChIInChI=1S/C32H35N3O6/c1-3-20-40-31(37)33-19-9-8-14-28(30(36)34-23-17-15-22(16-18-23)21-39-2)35-32(38)41-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h3-7,10-13,15-18,28-29H,1,8-9,14,19-21H2,2H3,(H,33,37)(H,34,36)(H,35,38)/t28-/m0/s1
InChIKeyBDCBTJYHKUKIDS-NDEPHWFRSA-N
MW557.65 g/mol
LogP5.72
Rot. Bonds13

About prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate

prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate (PubChem CID 69483996) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate
PubChem CID69483996
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Nameprop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(COC)cc1
InChIInChI=1S/C32H35N3O6/c1-3-20-40-31(37)33-19-9-8-14-28(30(36)34-23-17-15-22(16-18-23)21-39-2)35-32(38)41-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h3-7,10-13,15-18,28-29H,1,8-9,14,19-21H2,2H3,(H,33,37)(H,34,36)(H,35,38)/t28-/m0/s1
InChIKeyBDCBTJYHKUKIDS-NDEPHWFRSA-N
XLogP5.72
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate?
The IUPAC name of prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate (CID 69483996) is prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate is C=CCOC(=O)NCCCC[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(COC)cc1.
What is the InChIKey of prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate?
The InChIKey is BDCBTJYHKUKIDS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-3-20-40-31(37)33-19-9-8-14-28(30(36)34-23-17-15-22(16-18-23)21-39-2)35-32(38)41-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h3-7,10-13,15-18,28-29H,1,8-9,14,19-21H2,2H3,(H,33,37)(H,34,36)(H,35,38)/t28-/m0/s1.
What are the key properties of prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate?
prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 5.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(5S)-5-(9H-fluoren-9-yloxycarbonylamino)-6-[4-(methoxymethyl)anilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 69483996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).