9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate

C35H43N5O7 — CID 170591251

IUPAC9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)ccc1CO)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H43N5O7/c1-35(2,3)47-33(44)39-30(14-9-17-37-32(36)43)31(42)38-24-16-15-22(20-41)23(18-24)19-40(4)34(45)46-21-29-27-12-7-5-10-25(27)26-11-6-8-13-28(26)29/h5-8,10-13,15-16,18,29-30,41H,9,14,17,19-21H2,1-4H3,(H,38,42)(H,39,44)(H3,36,37,43)/t30-/m0/s1
InChIKeyMXXGHDFFWCAYIT-PMERELPUSA-N
MW645.76 g/mol
LogP4.84
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 170591251) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
PubChem CID170591251
Molecular FormulaC35H43N5O7
Molecular Weight645.76 g/mol
Exact Mass645.32
IUPAC Name9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)ccc1CO)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H43N5O7/c1-35(2,3)47-33(44)39-30(14-9-17-37-32(36)43)31(42)38-24-16-15-22(20-41)23(18-24)19-40(4)34(45)46-21-29-27-12-7-5-10-25(27)26-11-6-8-13-28(26)29/h5-8,10-13,15-16,18,29-30,41H,9,14,17,19-21H2,1-4H3,(H,38,42)(H,39,44)(H3,36,37,43)/t30-/m0/s1
InChIKeyMXXGHDFFWCAYIT-PMERELPUSA-N
XLogP4.84
TPSA172.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70792717
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
CID 59365052
tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-(2-ethynylpent-4-ynyl)-4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 175699066
[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
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170595495
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671628
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of 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) is 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)ccc1CO)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is MXXGHDFFWCAYIT-PMERELPUSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-35(2,3)47-33(44)39-30(14-9-17-37-32(36)43)31(42)38-24-16-15-22(20-41)23(18-24)19-40(4)34(45)46-21-29-27-12-7-5-10-25(27)26-11-6-8-13-28(26)29/h5-8,10-13,15-16,18,29-30,41H,9,14,17,19-21H2,1-4H3,(H,38,42)(H,39,44)(H3,36,37,43)/t30-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 645.76 g/mol, XLogP of 4.84, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 170591251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).