3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate

C87H135N5O24S4 — CID 161438029

IUPAC3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.CC(C)(CCC(=O)[C@@H](N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)O.CC(C)(CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)COS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1.CC(C)(CN)CO.CC(C)(CO)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO9S2.C20H31NO4.C18H29NO7S2.C15H21NO3.C5H13NO/c1-28(2,3)38-27(32)30-25(21-23-13-8-6-9-14-23)26(31)17-18-29(4,5)22-37-40(33,34)19-12-20-41(35,36)39-24-15-10-7-11-16-24;1-19(2,3)25-18(24)21-16(13-15-9-7-6-8-10-15)17(23)11-12-20(4,5)14-22;1-18(2,14-26-28(24,25)12-6-11-27(21,22)23)10-9-17(20)16(19)13-15-7-4-3-5-8-15;1-11(17)13(10-12-8-6-5-7-9-12)16-14(18)19-15(2,3)4;1-5(2,3-6)4-7/h6-11,13-16,25H,12,17-22H2,1-5H3,(H,30,32);6-10,16,22H,11-14H2,1-5H3,(H,21,24);3-5,7-8,16H,6,9-14,19H2,1-2H3,(H,21,22,23);5-9,13H,10H2,1-4H3,(H,16,18);7H,3-4,6H2,1-2H3/t25-;2*16-;13-;/m0000./s1
InChIKeyVYXGKVUXJQHYFK-SHKPZNLRSA-N
MW1763.32 g/mol
LogP12.36
Rot. Bonds43

About 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate

3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate (PubChem CID 161438029) has the molecular formula C87H135N5O24S4 and a molecular weight of 1763.32 g/mol. Its IUPAC name is 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate.

Molecular Properties

Compound Name3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate
PubChem CID161438029
Molecular FormulaC87H135N5O24S4
Molecular Weight1763.32 g/mol
Exact Mass1761.84
IUPAC Name3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.CC(C)(CCC(=O)[C@@H](N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)O.CC(C)(CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)COS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1.CC(C)(CN)CO.CC(C)(CO)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO9S2.C20H31NO4.C18H29NO7S2.C15H21NO3.C5H13NO/c1-28(2,3)38-27(32)30-25(21-23-13-8-6-9-14-23)26(31)17-18-29(4,5)22-37-40(33,34)19-12-20-41(35,36)39-24-15-10-7-11-16-24;1-19(2,3)25-18(24)21-16(13-15-9-7-6-8-10-15)17(23)11-12-20(4,5)14-22;1-18(2,14-26-28(24,25)12-6-11-27(21,22)23)10-9-17(20)16(19)13-15-7-4-3-5-8-15;1-11(17)13(10-12-8-6-5-7-9-12)16-14(18)19-15(2,3)4;1-5(2,3-6)4-7/h6-11,13-16,25H,12,17-22H2,1-5H3,(H,30,32);6-10,16,22H,11-14H2,1-5H3,(H,21,24);3-5,7-8,16H,6,9-14,19H2,1-2H3,(H,21,22,23);5-9,13H,10H2,1-4H3,(H,16,18);7H,3-4,6H2,1-2H3/t25-;2*16-;13-;/m0000./s1
InChIKeyVYXGKVUXJQHYFK-SHKPZNLRSA-N
XLogP12.36
TPSA460.25 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds43
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001763.32
LogP ≤ 512.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate with MolForge

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Launch Full Analysis

Related Compounds

bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
CID 123495976
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate?
The IUPAC name of 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate (CID 161438029) is 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate.
What is the SMILES notation for 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate?
The canonical SMILES for 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate is CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.CC(C)(CCC(=O)[C@@H](N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)O.CC(C)(CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)COS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1.CC(C)(CN)CO.CC(C)(CO)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate?
The InChIKey is VYXGKVUXJQHYFK-SHKPZNLRSA-N. The full InChI is InChI=1S/C29H41NO9S2.C20H31NO4.C18H29NO7S2.C15H21NO3.C5H13NO/c1-28(2,3)38-27(32)30-25(21-23-13-8-6-9-14-23)26(31)17-18-29(4,5)22-37-40(33,34)19-12-20-41(35,36)39-24-15-10-7-11-16-24;1-19(2,3)25-18(24)21-16(13-15-9-7-6-8-10-15)17(23)11-12-20(4,5)14-22;1-18(2,14-26-28(24,25)12-6-11-27(21,22)23)10-9-17(20)16(19)13-15-7-4-3-5-8-15;1-11(17)13(10-12-8-6-5-7-9-12)16-14(18)19-15(2,3)4;1-5(2,3-6)4-7/h6-11,13-16,25H,12,17-22H2,1-5H3,(H,30,32);6-10,16,22H,11-14H2,1-5H3,(H,21,24);3-5,7-8,16H,6,9-14,19H2,1-2H3,(H,21,22,23);5-9,13H,10H2,1-4H3,(H,16,18);7H,3-4,6H2,1-2H3/t25-;2*16-;13-;/m0000./s1.
What are the key properties of 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate?
3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate has a molecular weight of 1763.32 g/mol, XLogP of 12.36, 43 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-amino-2,2-dimethyl-5-oxo-7-phenylheptoxy]sulfonylpropane-1-sulfonic acid;3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-[(2S)-7-hydroxy-6,6-dimethyl-3-oxo-1-phenylheptan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate;1-O-[(6S)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptyl] 3-O-phenyl propane-1,3-disulfonate is sourced from PubChem (CID 161438029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).