[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate

C27H47N7O7S — CID 170376538

IUPAC[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate
SMILESCC(C)NC(=O)[C@@H](NC(=O)COCCCNS(=O)(=O)NC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21)C(C)C
InChIInChI=1S/C27H47N7O7S/c1-16(2)25(26(36)29-17(3)4)30-24(35)15-40-13-7-12-28-42(38,39)32-27(37)41-14-21-19-8-10-22-23(11-9-20(19)21)34(18(5)6)33-31-22/h16-21,25,28H,7-15H2,1-6H3,(H,29,36)(H,30,35)(H,32,37)/t19-,20+,21-,25-/m0/s1
InChIKeyPXYXWMSGXXDLMC-PDFGSZSQSA-N
MW613.78 g/mol
LogP1.23
Rot. Bonds15

About [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate

[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate (PubChem CID 170376538) has the molecular formula C27H47N7O7S and a molecular weight of 613.78 g/mol. Its IUPAC name is [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate.

Molecular Properties

Compound Name[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate
PubChem CID170376538
Molecular FormulaC27H47N7O7S
Molecular Weight613.78 g/mol
Exact Mass613.33
IUPAC Name[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate
SMILESCC(C)NC(=O)[C@@H](NC(=O)COCCCNS(=O)(=O)NC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21)C(C)C
InChIInChI=1S/C27H47N7O7S/c1-16(2)25(26(36)29-17(3)4)30-24(35)15-40-13-7-12-28-42(38,39)32-27(37)41-14-21-19-8-10-22-23(11-9-20(19)21)34(18(5)6)33-31-22/h16-21,25,28H,7-15H2,1-6H3,(H,29,36)(H,30,35)(H,32,37)/t19-,20+,21-,25-/m0/s1
InChIKeyPXYXWMSGXXDLMC-PDFGSZSQSA-N
XLogP1.23
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate with MolForge

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Related Compounds

(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134572748
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 161490127
[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
CID 155140089
[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 163538612
(12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176594430
[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
CID 166809508
ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 145086587
(6R)-5-methyl-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155459933
[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate
CID 166809514
9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134507309
(4R,6S)-5-(2-methylbutan-2-yl)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 170256449
(2S)-4-[[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-6-[[(4S,5R,6R)-5-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylsulfamoylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]methyl]-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy-3-acetamido-4-hydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 167713269

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate?
The IUPAC name of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate (CID 170376538) is [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate.
What is the SMILES notation for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate?
The canonical SMILES for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate is CC(C)NC(=O)[C@@H](NC(=O)COCCCNS(=O)(=O)NC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21)C(C)C.
What is the InChIKey of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate?
The InChIKey is PXYXWMSGXXDLMC-PDFGSZSQSA-N. The full InChI is InChI=1S/C27H47N7O7S/c1-16(2)25(26(36)29-17(3)4)30-24(35)15-40-13-7-12-28-42(38,39)32-27(37)41-14-21-19-8-10-22-23(11-9-20(19)21)34(18(5)6)33-31-22/h16-21,25,28H,7-15H2,1-6H3,(H,29,36)(H,30,35)(H,32,37)/t19-,20+,21-,25-/m0/s1.
What are the key properties of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate?
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate has a molecular weight of 613.78 g/mol, XLogP of 1.23, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[3-[2-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-2-oxoethoxy]propylsulfamoyl]carbamate is sourced from PubChem (CID 170376538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).