(4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide

C33H33ClN6O4 — CID 121499150

IUPAC(4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1
InChIInChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1
InChIKeyCEFRORFLEYHRHI-IZLXSDGUSA-N
MW613.12 g/mol
LogP3.44
Rot. Bonds3

About (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide

(4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide (PubChem CID 121499150) has the molecular formula C33H33ClN6O4 and a molecular weight of 613.12 g/mol. Its IUPAC name is (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide.

Molecular Properties

Compound Name(4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide
PubChem CID121499150
Molecular FormulaC33H33ClN6O4
Molecular Weight613.12 g/mol
Exact Mass612.23
IUPAC Name(4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1
InChIInChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1
InChIKeyCEFRORFLEYHRHI-IZLXSDGUSA-N
XLogP3.44
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.12
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide?
The IUPAC name of (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide (CID 121499150) is (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide.
What is the SMILES notation for (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide?
The canonical SMILES for (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide is CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1.
What is the InChIKey of (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide?
The InChIKey is CEFRORFLEYHRHI-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1.
What are the key properties of (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide?
(4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide has a molecular weight of 613.12 g/mol, XLogP of 3.44, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,20R)-7-chloro-N-methyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3,18-dioxo-2,19-diazatetracyclo[20.2.2.16,10.111,15]octacosa-1(25),6,8,10(28),11,13,15(27),22(26),23-nonaene-20-carboxamide is sourced from PubChem (CID 121499150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).