acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane

C41H63F2N5O3S — CID 142895949

IUPACacetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane
SMILESC#C.CC.CC(C)(NCC=O)c1cc(F)cc(F)c1.CC(C)C.CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CNC)Sc1ccc(N)cc1
InChIInChI=1S/C22H32N4O2S.C11H13F2NO.C4H10.C2H6.C2H2/c1-3-13-26(29-19-11-9-18(23)10-12-19)16-21(27)20(25-22(28)15-24-2)14-17-7-5-4-6-8-17;1-11(2,14-3-4-15)8-5-9(12)7-10(13)6-8;1-4(2)3;2*1-2/h4-12,20-21,24,27H,3,13-16,23H2,1-2H3,(H,25,28);4-7,14H,3H2,1-2H3;4H,1-3H3;1-2H3;1-2H/t20-,21+;;;;/m0..../s1
InChIKeyFDZSUQGMULJDBH-JHRHQZQUSA-N
MW744.05 g/mol
LogP7.22
Rot. Bonds16

About acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane

acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane (PubChem CID 142895949) has the molecular formula C41H63F2N5O3S and a molecular weight of 744.05 g/mol. Its IUPAC name is acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane.

Molecular Properties

Compound Nameacetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane
PubChem CID142895949
Molecular FormulaC41H63F2N5O3S
Molecular Weight744.05 g/mol
Exact Mass743.46
IUPAC Nameacetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane
SMILESC#C.CC.CC(C)(NCC=O)c1cc(F)cc(F)c1.CC(C)C.CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CNC)Sc1ccc(N)cc1
InChIInChI=1S/C22H32N4O2S.C11H13F2NO.C4H10.C2H6.C2H2/c1-3-13-26(29-19-11-9-18(23)10-12-19)16-21(27)20(25-22(28)15-24-2)14-17-7-5-4-6-8-17;1-11(2,14-3-4-15)8-5-9(12)7-10(13)6-8;1-4(2)3;2*1-2/h4-12,20-21,24,27H,3,13-16,23H2,1-2H3,(H,25,28);4-7,14H,3H2,1-2H3;4H,1-3H3;1-2H3;1-2H/t20-,21+;;;;/m0..../s1
InChIKeyFDZSUQGMULJDBH-JHRHQZQUSA-N
XLogP7.22
TPSA119.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.05
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane with MolForge

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Related Compounds

N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide
CID 142895950
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 22885860
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
CID 67637907
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 10344386
N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide
CID 142895954
N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide
CID 18694321
N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane
CID 142109181
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
2-[3-[2-[[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-2-oxoethyl]-5-[2-(dipropylamino)-2-oxoethyl]phenyl]acetamide
CID 139979341

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane?
The IUPAC name of acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane (CID 142895949) is acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane.
What is the SMILES notation for acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane?
The canonical SMILES for acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane is C#C.CC.CC(C)(NCC=O)c1cc(F)cc(F)c1.CC(C)C.CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CNC)Sc1ccc(N)cc1.
What is the InChIKey of acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane?
The InChIKey is FDZSUQGMULJDBH-JHRHQZQUSA-N. The full InChI is InChI=1S/C22H32N4O2S.C11H13F2NO.C4H10.C2H6.C2H2/c1-3-13-26(29-19-11-9-18(23)10-12-19)16-21(27)20(25-22(28)15-24-2)14-17-7-5-4-6-8-17;1-11(2,14-3-4-15)8-5-9(12)7-10(13)6-8;1-4(2)3;2*1-2/h4-12,20-21,24,27H,3,13-16,23H2,1-2H3,(H,25,28);4-7,14H,3H2,1-2H3;4H,1-3H3;1-2H3;1-2H/t20-,21+;;;;/m0..../s1.
What are the key properties of acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane?
acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane has a molecular weight of 744.05 g/mol, XLogP of 7.22, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane is sourced from PubChem (CID 142895949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).