3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione

C29H31N7O4S — CID 88546601

IUPAC3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H]1C[C@H](Nc2c(NCC3CC3)c(=O)c2=O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C29H31N7O4S/c1-3-18-12-19(32-25-24(26(37)27(25)38)30-14-17-6-7-17)13-21(18)28-34-33-23-15-31-29-22(36(23)28)10-11-35(29)41(39,40)20-8-4-16(2)5-9-20/h4-5,8-11,15,17-19,21,30,32H,3,6-7,12-14H2,1-2H3/t18-,19+,21+/m1/s1
InChIKeyMYMAIOHJUMNOBW-DYXWJJEUSA-N
MW573.68 g/mol
LogP3.43
Rot. Bonds9

About 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione

3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 88546601) has the molecular formula C29H31N7O4S and a molecular weight of 573.68 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID88546601
Molecular FormulaC29H31N7O4S
Molecular Weight573.68 g/mol
Exact Mass573.22
IUPAC Name3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H]1C[C@H](Nc2c(NCC3CC3)c(=O)c2=O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C29H31N7O4S/c1-3-18-12-19(32-25-24(26(37)27(25)38)30-14-17-6-7-17)13-21(18)28-34-33-23-15-31-29-22(36(23)28)10-11-35(29)41(39,40)20-8-4-16(2)5-9-20/h4-5,8-11,15,17-19,21,30,32H,3,6-7,12-14H2,1-2H3/t18-,19+,21+/m1/s1
InChIKeyMYMAIOHJUMNOBW-DYXWJJEUSA-N
XLogP3.43
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione (CID 88546601) is 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H]1C[C@H](Nc2c(NCC3CC3)c(=O)c2=O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is MYMAIOHJUMNOBW-DYXWJJEUSA-N. The full InChI is InChI=1S/C29H31N7O4S/c1-3-18-12-19(32-25-24(26(37)27(25)38)30-14-17-6-7-17)13-21(18)28-34-33-23-15-31-29-22(36(23)28)10-11-35(29)41(39,40)20-8-4-16(2)5-9-20/h4-5,8-11,15,17-19,21,30,32H,3,6-7,12-14H2,1-2H3/t18-,19+,21+/m1/s1.
What are the key properties of 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione?
3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 573.68 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88546601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).