prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate

C41H46N4O9 — CID 58473748

IUPACprop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate
SMILESC=CCOC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)c1cc2ccc(OC)cc2oc1=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H46N4O9/c1-3-22-52-40(49)35(17-8-10-20-42)44-38(47)34(45-41(50)53-25-33-30-14-6-4-12-28(30)29-13-5-7-15-31(29)33)16-9-11-21-43-37(46)32-23-26-18-19-27(51-2)24-36(26)54-39(32)48/h3-7,12-15,18-19,23-24,33-35H,1,8-11,16-17,20-22,25,42H2,2H3,(H,43,46)(H,44,47)(H,45,50)
InChIKeyWQGZUTLNZCERDF-UHFFFAOYSA-N
MW738.84 g/mol
LogP4.95
Rot. Bonds19

About prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate

prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate (PubChem CID 58473748) has the molecular formula C41H46N4O9 and a molecular weight of 738.84 g/mol. Its IUPAC name is prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate
PubChem CID58473748
Molecular FormulaC41H46N4O9
Molecular Weight738.84 g/mol
Exact Mass738.33
IUPAC Nameprop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate
SMILESC=CCOC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)c1cc2ccc(OC)cc2oc1=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H46N4O9/c1-3-22-52-40(49)35(17-8-10-20-42)44-38(47)34(45-41(50)53-25-33-30-14-6-4-12-28(30)29-13-5-7-15-31(29)33)16-9-11-21-43-37(46)32-23-26-18-19-27(51-2)24-36(26)54-39(32)48/h3-7,12-15,18-19,23-24,33-35H,1,8-11,16-17,20-22,25,42H2,2H3,(H,43,46)(H,44,47)(H,45,50)
InChIKeyWQGZUTLNZCERDF-UHFFFAOYSA-N
XLogP4.95
TPSA188.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.84
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate
CID 134842843
9H-fluoren-9-ylmethyl N-[(5S,8R)-1-amino-8-carbamoyl-12-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-6-oxododecan-5-yl]carbamate
CID 160804475
methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983500
N-[(5R,8S)-12-amino-5-carbamoyl-8-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-7-oxododecyl]-7-(diethylamino)-2-oxochromene-3-carboxamide;(4S,7R)-4-[[(2R,5S)-2-benzyl-7-carboxy-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-7-carbamoyl-11-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-5-oxoundecanoic acid
CID 164963378
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
9H-fluoren-9-ylmethyl N-[1-[[1-[[6-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]amino]-6-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71312617
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate?
The IUPAC name of prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate (CID 58473748) is prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate.
What is the SMILES notation for prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate?
The canonical SMILES for prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate is C=CCOC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)c1cc2ccc(OC)cc2oc1=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate?
The InChIKey is WQGZUTLNZCERDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O9/c1-3-22-52-40(49)35(17-8-10-20-42)44-38(47)34(45-41(50)53-25-33-30-14-6-4-12-28(30)29-13-5-7-15-31(29)33)16-9-11-21-43-37(46)32-23-26-18-19-27(51-2)24-36(26)54-39(32)48/h3-7,12-15,18-19,23-24,33-35H,1,8-11,16-17,20-22,25,42H2,2H3,(H,43,46)(H,44,47)(H,45,50).
What are the key properties of prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate?
prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate has a molecular weight of 738.84 g/mol, XLogP of 4.95, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate is sourced from PubChem (CID 58473748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).