tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C33H51N5O8S3 — CID 58606277

IUPACtert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(CO)c1cccs1
InChIInChI=1S/C33H51N5O8S3/c1-8-11-20(25(41)28(43)34-17-24(40)35-21(18-39)23-12-9-13-47-23)36-27(42)22-16-33(48-14-10-15-49-33)19-38(22)29(44)26(31(2,3)4)37-30(45)46-32(5,6)7/h9,12-13,20-22,26,39H,8,10-11,14-19H2,1-7H3,(H,34,43)(H,35,40)(H,36,42)(H,37,45)/t20?,21?,22-,26?/m0/s1
InChIKeyFIWLPHDTAJYJRH-BKXUJRTISA-N
MW742.00 g/mol
LogP2.97
Rot. Bonds13

About tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58606277) has the molecular formula C33H51N5O8S3 and a molecular weight of 742.00 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58606277
Molecular FormulaC33H51N5O8S3
Molecular Weight742.00 g/mol
Exact Mass741.29
IUPAC Nametert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(CO)c1cccs1
InChIInChI=1S/C33H51N5O8S3/c1-8-11-20(25(41)28(43)34-17-24(40)35-21(18-39)23-12-9-13-47-23)36-27(42)22-16-33(48-14-10-15-49-33)19-38(22)29(44)26(31(2,3)4)37-30(45)46-32(5,6)7/h9,12-13,20-22,26,39H,8,10-11,14-19H2,1-7H3,(H,34,43)(H,35,40)(H,36,42)(H,37,45)/t20?,21?,22-,26?/m0/s1
InChIKeyFIWLPHDTAJYJRH-BKXUJRTISA-N
XLogP2.97
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58606277) is tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(CO)c1cccs1.
What is the InChIKey of tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FIWLPHDTAJYJRH-BKXUJRTISA-N. The full InChI is InChI=1S/C33H51N5O8S3/c1-8-11-20(25(41)28(43)34-17-24(40)35-21(18-39)23-12-9-13-47-23)36-27(42)22-16-33(48-14-10-15-49-33)19-38(22)29(44)26(31(2,3)4)37-30(45)46-32(5,6)7/h9,12-13,20-22,26,39H,8,10-11,14-19H2,1-7H3,(H,34,43)(H,35,40)(H,36,42)(H,37,45)/t20?,21?,22-,26?/m0/s1.
What are the key properties of tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 742.00 g/mol, XLogP of 2.97, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3S)-3-[[1-[[2-[(2-hydroxy-1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58606277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).