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

C44H57N5O9 — CID 177057811

IUPACtert-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
SMILESC#CCOCc1cc(NC(=O)CNC=O)ccc1COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CC(C)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H34N4O7.C20H23NO2/c1-7-12-33-15-19-13-20(26-21(30)14-25-17-29)9-8-18(19)16-34-22(31)27(5)10-11-28(6)23(32)35-24(2,3)4;1-13(2)14(3)21-20(22)23-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h1,8-9,13,17H,10-12,14-16H2,2-6H3,(H,25,29)(H,26,30);4-11,13-14,19H,12H2,1-3H3,(H,21,22)
InChIKeyIAVWAMASDYVXAJ-UHFFFAOYSA-N
MW799.97 g/mol
LogP6.53
Rot. Bonds16

About 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

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 (PubChem CID 177057811) has the molecular formula C44H57N5O9 and a molecular weight of 799.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177057811
Molecular FormulaC44H57N5O9
Molecular Weight799.97 g/mol
Exact Mass799.42
IUPAC Nametert-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
SMILESC#CCOCc1cc(NC(=O)CNC=O)ccc1COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CC(C)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H34N4O7.C20H23NO2/c1-7-12-33-15-19-13-20(26-21(30)14-25-17-29)9-8-18(19)16-34-22(31)27(5)10-11-28(6)23(32)35-24(2,3)4;1-13(2)14(3)21-20(22)23-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h1,8-9,13,17H,10-12,14-16H2,2-6H3,(H,25,29)(H,26,30);4-11,13-14,19H,12H2,1-3H3,(H,21,22)
InChIKeyIAVWAMASDYVXAJ-UHFFFAOYSA-N
XLogP6.53
TPSA164.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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 N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate
CID 71489840
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 122696603
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
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
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
tert-butyl (2R,3R)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
CID 135034150
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOCc1cc(NC(=O)CNC=O)ccc1COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CC(C)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is IAVWAMASDYVXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O7.C20H23NO2/c1-7-12-33-15-19-13-20(26-21(30)14-25-17-29)9-8-18(19)16-34-22(31)27(5)10-11-28(6)23(32)35-24(2,3)4;1-13(2)14(3)21-20(22)23-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h1,8-9,13,17H,10-12,14-16H2,2-6H3,(H,25,29)(H,26,30);4-11,13-14,19H,12H2,1-3H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 799.97 g/mol, XLogP of 6.53, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177057811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).