(2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide

C53H64IN7O7S2 — CID 161205263

IUPAC(2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
SMILESC.I.N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.N[C@@H](CC[C@H](N)Cc1ccccc1)Cc1ccccc1.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O2S.C18H24N2.C11H8N2O5S.CH4.HI/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;;/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);1-10,17-18H,11-14,19-20H2;1-5,7H,6H2;1H4;1H/t20-,21-;17-,18-;;;/m00.../s1
InChIKeyZNIIKWXEGRBAFJ-VNSSIABDSA-N
MW1102.17 g/mol
LogP11.26
Rot. Bonds21

About (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide

(2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide (PubChem CID 161205263) has the molecular formula C53H64IN7O7S2 and a molecular weight of 1102.17 g/mol. Its IUPAC name is (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Name(2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
PubChem CID161205263
Molecular FormulaC53H64IN7O7S2
Molecular Weight1102.17 g/mol
Exact Mass1101.34
IUPAC Name(2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
SMILESC.I.N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.N[C@@H](CC[C@H](N)Cc1ccccc1)Cc1ccccc1.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O2S.C18H24N2.C11H8N2O5S.CH4.HI/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;;/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);1-10,17-18H,11-14,19-20H2;1-5,7H,6H2;1H4;1H/t20-,21-;17-,18-;;;/m00.../s1
InChIKeyZNIIKWXEGRBAFJ-VNSSIABDSA-N
XLogP11.26
TPSA220.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.17
LogP ≤ 511.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide with MolForge

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Related Compounds

bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
CID 163443172
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
(2-methyl-1,3-thiazol-5-yl)methyl N-(5-amino-1,6-diphenylhexan-2-yl)carbamate
CID 123314403
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride
CID 165429138
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639790
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721345
1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 11853693
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57414638

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?
The IUPAC name of (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide (CID 161205263) is (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?
The canonical SMILES for (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide is C.I.N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.N[C@@H](CC[C@H](N)Cc1ccccc1)Cc1ccccc1.O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?
The InChIKey is ZNIIKWXEGRBAFJ-VNSSIABDSA-N. The full InChI is InChI=1S/C23H27N3O2S.C18H24N2.C11H8N2O5S.CH4.HI/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16;;/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);1-10,17-18H,11-14,19-20H2;1-5,7H,6H2;1H4;1H/t20-,21-;17-,18-;;;/m00.../s1.
What are the key properties of (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide?
(2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide has a molecular weight of 1102.17 g/mol, XLogP of 11.26, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1,6-diphenylhexane-2,5-diamine;methane;(4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 161205263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).