2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide

C28H47BN6O4S — CID 90088188

IUPAC2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(\N)NCCC[C@H](NC(=O)c1sc(C)nc1C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C28H47BN6O4S/c1-15(2)12-22(29-38-21-14-18-13-20(27(18,5)6)28(21,7)39-29)35-24(36)19(10-9-11-32-26(30)31-8)34-25(37)23-16(3)33-17(4)40-23/h15,18-22H,9-14H2,1-8H3,(H,34,37)(H,35,36)(H3,30,31,32)/t18-,19-,20-,21+,22-,28-/m0/s1
InChIKeyZTTXFICHOOUFNX-ZDPCSROFSA-N
MW574.60 g/mol
LogP2.97
Rot. Bonds11

About 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 90088188) has the molecular formula C28H47BN6O4S and a molecular weight of 574.60 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID90088188
Molecular FormulaC28H47BN6O4S
Molecular Weight574.60 g/mol
Exact Mass574.35
IUPAC Name2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(\N)NCCC[C@H](NC(=O)c1sc(C)nc1C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C28H47BN6O4S/c1-15(2)12-22(29-38-21-14-18-13-20(27(18,5)6)28(21,7)39-29)35-24(36)19(10-9-11-32-26(30)31-8)34-25(37)23-16(3)33-17(4)40-23/h15,18-22H,9-14H2,1-8H3,(H,34,37)(H,35,36)(H3,30,31,32)/t18-,19-,20-,21+,22-,28-/m0/s1
InChIKeyZTTXFICHOOUFNX-ZDPCSROFSA-N
XLogP2.97
TPSA139.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide (CID 90088188) is 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide is C/N=C(\N)NCCC[C@H](NC(=O)c1sc(C)nc1C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZTTXFICHOOUFNX-ZDPCSROFSA-N. The full InChI is InChI=1S/C28H47BN6O4S/c1-15(2)12-22(29-38-21-14-18-13-20(27(18,5)6)28(21,7)39-29)35-24(36)19(10-9-11-32-26(30)31-8)34-25(37)23-16(3)33-17(4)40-23/h15,18-22H,9-14H2,1-8H3,(H,34,37)(H,35,36)(H3,30,31,32)/t18-,19-,20-,21+,22-,28-/m0/s1.
What are the key properties of 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90088188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).