(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

C43H45N3O6S2 — CID 10795231

IUPAC(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@H](CSC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)OC(C)(C)C)ccc12)C(=O)O
InChIInChI=1S/C43H45N3O6S2/c1-42(2,3)52-41(51)46-37(28-54-43(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32)39(48)44-33-23-24-34-29(27-33)15-14-22-35(34)38(47)45-36(40(49)50)25-26-53-4/h5-24,27,36-37H,25-26,28H2,1-4H3,(H,44,48)(H,45,47)(H,46,51)(H,49,50)/t36-,37-/m0/s1
InChIKeyAYCCEQVWJQSMEZ-BCRBLDSWSA-N
MW763.98 g/mol
LogP8.33
Rot. Bonds15

About (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10795231) has the molecular formula C43H45N3O6S2 and a molecular weight of 763.98 g/mol. Its IUPAC name is (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10795231
Molecular FormulaC43H45N3O6S2
Molecular Weight763.98 g/mol
Exact Mass763.27
IUPAC Name(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@H](CSC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)OC(C)(C)C)ccc12)C(=O)O
InChIInChI=1S/C43H45N3O6S2/c1-42(2,3)52-41(51)46-37(28-54-43(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32)39(48)44-33-23-24-34-29(27-33)15-14-22-35(34)38(47)45-36(40(49)50)25-26-53-4/h5-24,27,36-37H,25-26,28H2,1-4H3,(H,44,48)(H,45,47)(H,46,51)(H,49,50)/t36-,37-/m0/s1
InChIKeyAYCCEQVWJQSMEZ-BCRBLDSWSA-N
XLogP8.33
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 22941566
(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 178029879
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 11614460
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
(2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 10771868
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026566
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029866
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026656
tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate
CID 18027631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10795231) is (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@H](CSC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)OC(C)(C)C)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AYCCEQVWJQSMEZ-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H45N3O6S2/c1-42(2,3)52-41(51)46-37(28-54-43(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32)39(48)44-33-23-24-34-29(27-33)15-14-22-35(34)38(47)45-36(40(49)50)25-26-53-4/h5-24,27,36-37H,25-26,28H2,1-4H3,(H,44,48)(H,45,47)(H,46,51)(H,49,50)/t36-,37-/m0/s1.
What are the key properties of (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 763.98 g/mol, XLogP of 8.33, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10795231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).