prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate

C35H38N4O7 — CID 170595495

IUPACprop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
SMILESC#CCOC(=O)N(C)Cc1cc(NC(=O)CNC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO
InChIInChI=1S/C35H38N4O7/c1-5-16-45-35(44)39(4)19-24-17-25(15-14-23(24)20-40)37-31(41)18-36-33(42)32(22(2)3)38-34(43)46-21-30-28-12-8-6-10-26(28)27-11-7-9-13-29(27)30/h1,6-15,17,22,30,32,40H,16,18-21H2,2-4H3,(H,36,42)(H,37,41)(H,38,43)
InChIKeyAKXUCCHAQHUFOR-UHFFFAOYSA-N
MW626.71 g/mol
LogP4.00
Rot. Bonds12

About prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate

prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 170595495) has the molecular formula C35H38N4O7 and a molecular weight of 626.71 g/mol. Its IUPAC name is prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
PubChem CID170595495
Molecular FormulaC35H38N4O7
Molecular Weight626.71 g/mol
Exact Mass626.27
IUPAC Nameprop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
SMILESC#CCOC(=O)N(C)Cc1cc(NC(=O)CNC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO
InChIInChI=1S/C35H38N4O7/c1-5-16-45-35(44)39(4)19-24-17-25(15-14-23(24)20-40)37-31(41)18-36-33(42)32(22(2)3)38-34(43)46-21-30-28-12-8-6-10-26(28)27-11-7-9-13-29(27)30/h1,6-15,17,22,30,32,40H,16,18-21H2,2-4H3,(H,36,42)(H,37,41)(H,38,43)
InChIKeyAKXUCCHAQHUFOR-UHFFFAOYSA-N
XLogP4.00
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 177370131
9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
tert-butyl N-[2-[[4-[(2-formamidoacetyl)amino]-2-(prop-2-ynoxymethyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;9H-fluoren-9-ylmethyl N-(3-methylbutan-2-yl)carbamate
CID 177057811
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170591251
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 68618357
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 170354038
butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate
CID 155375944

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate (CID 170595495) is prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate is C#CCOC(=O)N(C)Cc1cc(NC(=O)CNC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO.
What is the InChIKey of prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is AKXUCCHAQHUFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O7/c1-5-16-45-35(44)39(4)19-24-17-25(15-14-23(24)20-40)37-31(41)18-36-33(42)32(22(2)3)38-34(43)46-21-30-28-12-8-6-10-26(28)27-11-7-9-13-29(27)30/h1,6-15,17,22,30,32,40H,16,18-21H2,2-4H3,(H,36,42)(H,37,41)(H,38,43).
What are the key properties of prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 626.71 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 170595495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).