S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate

C27H39N3O5S2 — CID 143420915

IUPACS-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate
SMILESCC(C)OC(=O)N(CCCSCCNCC(O)c1ccc(O)c(N)c1SC=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C27H39N3O5S2/c1-19(2)35-27(34)30(17-20(3)21-8-5-4-6-9-21)13-7-14-36-15-12-29-16-24(33)22-10-11-23(32)25(28)26(22)37-18-31/h4-6,8-11,18-20,24,29,32-33H,7,12-17,28H2,1-3H3/t20-,24?/m0/s1
InChIKeyDEWNVHQWLPVJRD-QHELBMECSA-N
MW549.76 g/mol
LogP4.65
Rot. Bonds16

About S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate

S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate (PubChem CID 143420915) has the molecular formula C27H39N3O5S2 and a molecular weight of 549.76 g/mol. Its IUPAC name is S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate.

Molecular Properties

Compound NameS-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate
PubChem CID143420915
Molecular FormulaC27H39N3O5S2
Molecular Weight549.76 g/mol
Exact Mass549.23
IUPAC NameS-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate
SMILESCC(C)OC(=O)N(CCCSCCNCC(O)c1ccc(O)c(N)c1SC=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C27H39N3O5S2/c1-19(2)35-27(34)30(17-20(3)21-8-5-4-6-9-21)13-7-14-36-15-12-29-16-24(33)22-10-11-23(32)25(28)26(22)37-18-31/h4-6,8-11,18-20,24,29,32-33H,7,12-17,28H2,1-3H3/t20-,24?/m0/s1
InChIKeyDEWNVHQWLPVJRD-QHELBMECSA-N
XLogP4.65
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate with MolForge

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Related Compounds

2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid
CID 69078344
tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate
CID 86633804
tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
CID 86633795
tert-butyl N-[2-(3-oxopropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
CID 86633796
[(1R)-2-[3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid
CID 69078672
[(1S)-2-[3-[2-[[(2S)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethylsulfanyl]propoxy]-1-phenylethyl]carbamic acid
CID 69077517
methyl 3-[3-[methyl(propan-2-yl)amino]propylamino]-2-phenylpropanoate
CID 106036554
2-[2-[methyl(propan-2-yl)amino]ethylamino]-1-phenylethanol
CID 62642687
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride
CID 173443567
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(2-methyl-2-phenylpropyl)amino]propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 69076736
[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate
CID 67922997

Frequently Asked Questions

What is the IUPAC name of S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate?
The IUPAC name of S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate (CID 143420915) is S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate.
What is the SMILES notation for S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate?
The canonical SMILES for S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate is CC(C)OC(=O)N(CCCSCCNCC(O)c1ccc(O)c(N)c1SC=O)C[C@H](C)c1ccccc1.
What is the InChIKey of S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate?
The InChIKey is DEWNVHQWLPVJRD-QHELBMECSA-N. The full InChI is InChI=1S/C27H39N3O5S2/c1-19(2)35-27(34)30(17-20(3)21-8-5-4-6-9-21)13-7-14-36-15-12-29-16-24(33)22-10-11-23(32)25(28)26(22)37-18-31/h4-6,8-11,18-20,24,29,32-33H,7,12-17,28H2,1-3H3/t20-,24?/m0/s1.
What are the key properties of S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate?
S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate has a molecular weight of 549.76 g/mol, XLogP of 4.65, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-amino-3-hydroxy-6-[1-hydroxy-2-[2-[3-[[(2R)-2-phenylpropyl]-propan-2-yloxycarbonylamino]propylsulfanyl]ethylamino]ethyl]phenyl] methanethioate is sourced from PubChem (CID 143420915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).