prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate

C42H58N6O9 — CID 90981710

IUPACprop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate
SMILESC=CCOC(=O)N=C(N)N1CCCC(NC(=O)[C@H](C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C1OCCCCCC(C)=O
InChIInChI=1S/C42H58N6O9/c1-7-23-55-41(53)47-39(43)48-22-15-21-34(38(48)54-24-14-8-9-16-27(2)49)45-36(50)28(3)44-37(51)35(26-57-42(4,5)6)46-40(52)56-25-33-31-19-12-10-17-29(31)30-18-11-13-20-32(30)33/h7,10-13,17-20,28,33-35,38H,1,8-9,14-16,21-26H2,2-6H3,(H,44,51)(H,45,50)(H,46,52)(H2,43,47,53)/t28-,34?,35+,38?/m0/s1
InChIKeyNLDCBUATBRHWQU-LWLNLNMPSA-N
MW790.96 g/mol
LogP4.92
Rot. Bonds18

About prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate

prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate (PubChem CID 90981710) has the molecular formula C42H58N6O9 and a molecular weight of 790.96 g/mol. Its IUPAC name is prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate
PubChem CID90981710
Molecular FormulaC42H58N6O9
Molecular Weight790.96 g/mol
Exact Mass790.43
IUPAC Nameprop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate
SMILESC=CCOC(=O)N=C(N)N1CCCC(NC(=O)[C@H](C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C1OCCCCCC(C)=O
InChIInChI=1S/C42H58N6O9/c1-7-23-55-41(53)47-39(43)48-22-15-21-34(38(48)54-24-14-8-9-16-27(2)49)45-36(50)28(3)44-37(51)35(26-57-42(4,5)6)46-40(52)56-25-33-31-19-12-10-17-29(31)30-18-11-13-20-32(30)33/h7,10-13,17-20,28,33-35,38H,1,8-9,14-16,21-26H2,2-6H3,(H,44,51)(H,45,50)(H,46,52)(H2,43,47,53)/t28-,34?,35+,38?/m0/s1
InChIKeyNLDCBUATBRHWQU-LWLNLNMPSA-N
XLogP4.92
TPSA199.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.96
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
The IUPAC name of prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate (CID 90981710) is prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate is C=CCOC(=O)N=C(N)N1CCCC(NC(=O)[C@H](C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C1OCCCCCC(C)=O.
What is the InChIKey of prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
The InChIKey is NLDCBUATBRHWQU-LWLNLNMPSA-N. The full InChI is InChI=1S/C42H58N6O9/c1-7-23-55-41(53)47-39(43)48-22-15-21-34(38(48)54-24-14-8-9-16-27(2)49)45-36(50)28(3)44-37(51)35(26-57-42(4,5)6)46-40(52)56-25-33-31-19-12-10-17-29(31)30-18-11-13-20-32(30)33/h7,10-13,17-20,28,33-35,38H,1,8-9,14-16,21-26H2,2-6H3,(H,44,51)(H,45,50)(H,46,52)(H2,43,47,53)/t28-,34?,35+,38?/m0/s1.
What are the key properties of prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate has a molecular weight of 790.96 g/mol, XLogP of 4.92, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[amino-[3-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoyl]amino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 90981710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).