tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate

C37H47N3O7 — CID 138469574

IUPACtert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
SMILESCOC(CN(Cc1ccccc1)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C37H47N3O7/c1-37(2,3)47-35(42)38-22-14-13-21-32(34(41)40(24-33(44-4)45-5)23-26-15-7-6-8-16-26)39-36(43)46-25-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h6-12,15-20,31-33H,13-14,21-25H2,1-5H3,(H,38,42)(H,39,43)/t32-/m0/s1
InChIKeyGSXAXDYBOGESIP-YTTGMZPUSA-N
MW645.80 g/mol
LogP6.24
Rot. Bonds15

About tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate (PubChem CID 138469574) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
PubChem CID138469574
Molecular FormulaC37H47N3O7
Molecular Weight645.80 g/mol
Exact Mass645.34
IUPAC Nametert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
SMILESCOC(CN(Cc1ccccc1)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C37H47N3O7/c1-37(2,3)47-35(42)38-22-14-13-21-32(34(41)40(24-33(44-4)45-5)23-26-15-7-6-8-16-26)39-36(43)46-25-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h6-12,15-20,31-33H,13-14,21-25H2,1-5H3,(H,38,42)(H,39,43)/t32-/m0/s1
InChIKeyGSXAXDYBOGESIP-YTTGMZPUSA-N
XLogP6.24
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[benzyl(2-hydroxyethyl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
CID 59693752
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid
CID 155885797
S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate
CID 10393338
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate (CID 138469574) is tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate is COC(CN(Cc1ccccc1)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC.
What is the InChIKey of tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
The InChIKey is GSXAXDYBOGESIP-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-37(2,3)47-35(42)38-22-14-13-21-32(34(41)40(24-33(44-4)45-5)23-26-15-7-6-8-16-26)39-36(43)46-25-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h6-12,15-20,31-33H,13-14,21-25H2,1-5H3,(H,38,42)(H,39,43)/t32-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 6.24, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 138469574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).