tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate

C49H61N5O11S — CID 129067283

IUPACtert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
SMILESCC(C)[C@H](NC(=O)[C@H](CCc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C49H61N5O11S/c1-32(2)43(46(59)51-36(29-41(55)64-48(3,4)5)27-28-66(61,62)37-20-13-10-14-21-37)54-44(57)39(26-25-35-24-23-34-19-15-16-22-38(34)50-35)52-45(58)40(30-42(56)65-49(6,7)8)53-47(60)63-31-33-17-11-9-12-18-33/h9-24,27-28,32,36,39-40,43H,25-26,29-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,60)(H,54,57)/b28-27+/t36-,39+,40+,43+/m1/s1
InChIKeyRDLADRNJJPOAMG-NDKZWHGKSA-N
MW928.12 g/mol
LogP6.02
Rot. Bonds20

About tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate

tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate (PubChem CID 129067283) has the molecular formula C49H61N5O11S and a molecular weight of 928.12 g/mol. Its IUPAC name is tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
PubChem CID129067283
Molecular FormulaC49H61N5O11S
Molecular Weight928.12 g/mol
Exact Mass927.41
IUPAC Nametert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
SMILESCC(C)[C@H](NC(=O)[C@H](CCc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C49H61N5O11S/c1-32(2)43(46(59)51-36(29-41(55)64-48(3,4)5)27-28-66(61,62)37-20-13-10-14-21-37)54-44(57)39(26-25-35-24-23-34-19-15-16-22-38(34)50-35)52-45(58)40(30-42(56)65-49(6,7)8)53-47(60)63-31-33-17-11-9-12-18-33/h9-24,27-28,32,36,39-40,43H,25-26,29-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,60)(H,54,57)/b28-27+/t36-,39+,40+,43+/m1/s1
InChIKeyRDLADRNJJPOAMG-NDKZWHGKSA-N
XLogP6.02
TPSA225.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.12
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[[1-[(1-carboxy-4-methylsulfonylbut-3-en-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-quinolin-2-ylpropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 90788808
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 44520165
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]pent-4-enoic acid
CID 143896013
tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate
CID 135202094
(Z,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-chloro-5-methylsulfonylpent-4-enoic acid
CID 44519987
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pent-4-enoic acid
CID 70244590
tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67612068
5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 90693461
tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate
CID 134419590
tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate
CID 129271519
3-methyl-2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 75040992

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate?
The IUPAC name of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate (CID 129067283) is tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate?
The canonical SMILES for tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate is CC(C)[C@H](NC(=O)[C@H](CCc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate?
The InChIKey is RDLADRNJJPOAMG-NDKZWHGKSA-N. The full InChI is InChI=1S/C49H61N5O11S/c1-32(2)43(46(59)51-36(29-41(55)64-48(3,4)5)27-28-66(61,62)37-20-13-10-14-21-37)54-44(57)39(26-25-35-24-23-34-19-15-16-22-38(34)50-35)52-45(58)40(30-42(56)65-49(6,7)8)53-47(60)63-31-33-17-11-9-12-18-33/h9-24,27-28,32,36,39-40,43H,25-26,29-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,60)(H,54,57)/b28-27+/t36-,39+,40+,43+/m1/s1.
What are the key properties of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate?
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate has a molecular weight of 928.12 g/mol, XLogP of 6.02, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate is sourced from PubChem (CID 129067283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).