deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine

C77H99N7O10 — CID 91269884

IUPACdeuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine
SMILESCC(CCCCNC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.CC(N)CCCCN.O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]C#C
InChIInChI=1S/C48H58N4O6.C21H23NO4.C6H16N2.C2H2/c1-34(52-46(54)28-5-3-16-31-51-48(56)58-33-44-41-25-12-8-21-37(41)38-22-9-13-26-42(38)44)18-14-17-29-49-45(53)27-4-2-15-30-50-47(55)57-32-43-39-23-10-6-19-35(39)36-20-7-11-24-40(36)43;23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19;1-6(8)4-2-3-5-7;1-2/h6-13,19-26,34,43-44H,2-5,14-18,27-33H2,1H3,(H,49,53)(H,50,55)(H,51,56)(H,52,54);3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24);6H,2-5,7-8H2,1H3;1-2H/i;;;1D
InChIKeyMQUPTILLOIZGBU-PBJKEDEQSA-N
MW1283.68 g/mol
LogP13.86
Rot. Bonds34

About deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine

deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine (PubChem CID 91269884) has the molecular formula C77H99N7O10 and a molecular weight of 1283.68 g/mol. Its IUPAC name is deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine.

Molecular Properties

Compound Namedeuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine
PubChem CID91269884
Molecular FormulaC77H99N7O10
Molecular Weight1283.68 g/mol
Exact Mass1282.75
IUPAC Namedeuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine
SMILESCC(CCCCNC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.CC(N)CCCCN.O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]C#C
InChIInChI=1S/C48H58N4O6.C21H23NO4.C6H16N2.C2H2/c1-34(52-46(54)28-5-3-16-31-51-48(56)58-33-44-41-25-12-8-21-37(41)38-22-9-13-26-42(38)44)18-14-17-29-49-45(53)27-4-2-15-30-50-47(55)57-32-43-39-23-10-6-19-35(39)36-20-7-11-24-40(36)43;23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19;1-6(8)4-2-3-5-7;1-2/h6-13,19-26,34,43-44H,2-5,14-18,27-33H2,1H3,(H,49,53)(H,50,55)(H,51,56)(H,52,54);3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24);6H,2-5,7-8H2,1H3;1-2H/i;;;1D
InChIKeyMQUPTILLOIZGBU-PBJKEDEQSA-N
XLogP13.86
TPSA262.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.68
LogP ≤ 513.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine with MolForge

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Related Compounds

(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
9H-fluoren-9-ylmethyl N-[6-[[6-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-[2-[6-aminohexanoyl-[2-(methylamino)-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809159
6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 154704999
9H-fluoren-9-ylmethyl N-[6-[[(2S,3S)-1,3-dihydroxybutan-2-yl]amino]-6-oxohexyl]carbamate
CID 21053930
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
4-[[1-(ethylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 166964497
9H-fluoren-9-ylmethyl N-[6-[[6-[[1-[[1-[[1-[[1-[[1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-6-(propylamino)hexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809123
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
ethyl 2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]acetate
CID 141178701
6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 10974792

Frequently Asked Questions

What is the IUPAC name of deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine?
The IUPAC name of deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine (CID 91269884) is deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine.
What is the SMILES notation for deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine?
The canonical SMILES for deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine is CC(CCCCNC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.CC(N)CCCCN.O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]C#C.
What is the InChIKey of deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine?
The InChIKey is MQUPTILLOIZGBU-PBJKEDEQSA-N. The full InChI is InChI=1S/C48H58N4O6.C21H23NO4.C6H16N2.C2H2/c1-34(52-46(54)28-5-3-16-31-51-48(56)58-33-44-41-25-12-8-21-37(41)38-22-9-13-26-42(38)44)18-14-17-29-49-45(53)27-4-2-15-30-50-47(55)57-32-43-39-23-10-6-19-35(39)36-20-7-11-24-40(36)43;23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19;1-6(8)4-2-3-5-7;1-2/h6-13,19-26,34,43-44H,2-5,14-18,27-33H2,1H3,(H,49,53)(H,50,55)(H,51,56)(H,52,54);3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24);6H,2-5,7-8H2,1H3;1-2H/i;;;1D.
What are the key properties of deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine?
deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine has a molecular weight of 1283.68 g/mol, XLogP of 13.86, 34 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine is sourced from PubChem (CID 91269884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).