tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate

C38H60N6O10S — CID 22975578

IUPACtert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NC(=NCCC(=O)N1CCC2(CC1)CCN(C(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C)CC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H60N6O10S/c1-35(2,3)52-31(47)28(42-55(50,51)27-13-11-10-12-14-27)15-16-29(45)43-23-18-38(19-24-43)20-25-44(26-21-38)30(46)17-22-39-32(40-33(48)53-36(4,5)6)41-34(49)54-37(7,8)9/h10-14,28,42H,15-26H2,1-9H3,(H2,39,40,41,48,49)/t28-/m0/s1
InChIKeyXDDLOMOVKFNHPK-NDEPHWFRSA-N
MW793.00 g/mol
LogP4.48
Rot. Bonds10

About tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate

tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate (PubChem CID 22975578) has the molecular formula C38H60N6O10S and a molecular weight of 793.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate
PubChem CID22975578
Molecular FormulaC38H60N6O10S
Molecular Weight793.00 g/mol
Exact Mass792.41
IUPAC Nametert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NC(=NCCC(=O)N1CCC2(CC1)CCN(C(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C)CC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H60N6O10S/c1-35(2,3)52-31(47)28(42-55(50,51)27-13-11-10-12-14-27)15-16-29(45)43-23-18-38(19-24-43)20-25-44(26-21-38)30(46)17-22-39-32(40-33(48)53-36(4,5)6)41-34(49)54-37(7,8)9/h10-14,28,42H,15-26H2,1-9H3,(H2,39,40,41,48,49)/t28-/m0/s1
InChIKeyXDDLOMOVKFNHPK-NDEPHWFRSA-N
XLogP4.48
TPSA202.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.00
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
CID 57187160
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 44550012
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate
CID 176898171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate (CID 22975578) is tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate is CC(C)(C)OC(=O)NC(=NCCC(=O)N1CCC2(CC1)CCN(C(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C)CC2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate?
The InChIKey is XDDLOMOVKFNHPK-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H60N6O10S/c1-35(2,3)52-31(47)28(42-55(50,51)27-13-11-10-12-14-27)15-16-29(45)43-23-18-38(19-24-43)20-25-44(26-21-38)30(46)17-22-39-32(40-33(48)53-36(4,5)6)41-34(49)54-37(7,8)9/h10-14,28,42H,15-26H2,1-9H3,(H2,39,40,41,48,49)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate?
tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate has a molecular weight of 793.00 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzenesulfonamido)-5-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-5-oxopentanoate is sourced from PubChem (CID 22975578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).