(10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

C34H42N6O6 — CID 131905288

IUPAC(10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3cnc(NC(C)C)nc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O
InChIInChI=1S/C34H42N6O6/c1-6-39-19-31(41)38-29-18-40(33(43)25-16-35-34(36-17-25)37-21(2)3)11-10-30(29)44-20-23-8-7-9-26(12-23)46-28-14-24(32(39)42)13-27(15-28)45-22(4)5/h7-9,12-17,21-22,29-30H,6,10-11,18-20H2,1-5H3,(H,38,41)(H,35,36,37)/t29-,30-/m0/s1
InChIKeyJWSUANTYEXWZAK-KYJUHHDHSA-N
MW630.75 g/mol
LogP4.27
Rot. Bonds6

About (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

(10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (PubChem CID 131905288) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
PubChem CID131905288
Molecular FormulaC34H42N6O6
Molecular Weight630.75 g/mol
Exact Mass630.32
IUPAC Name(10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3cnc(NC(C)C)nc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O
InChIInChI=1S/C34H42N6O6/c1-6-39-19-31(41)38-29-18-40(33(43)25-16-35-34(36-17-25)37-21(2)3)11-10-30(29)44-20-23-8-7-9-26(12-23)46-28-14-24(32(39)42)13-27(15-28)45-22(4)5/h7-9,12-17,21-22,29-30H,6,10-11,18-20H2,1-5H3,(H,38,41)(H,35,36,37)/t29-,30-/m0/s1
InChIKeyJWSUANTYEXWZAK-KYJUHHDHSA-N
XLogP4.27
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.75
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (CID 131905288) is (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CN(C(=O)c3cnc(NC(C)C)nc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O.
What is the InChIKey of (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The InChIKey is JWSUANTYEXWZAK-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H42N6O6/c1-6-39-19-31(41)38-29-18-40(33(43)25-16-35-34(36-17-25)37-21(2)3)11-10-30(29)44-20-23-8-7-9-26(12-23)46-28-14-24(32(39)42)13-27(15-28)45-22(4)5/h7-9,12-17,21-22,29-30H,6,10-11,18-20H2,1-5H3,(H,38,41)(H,35,36,37)/t29-,30-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
(10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione has a molecular weight of 630.75 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-13-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is sourced from PubChem (CID 131905288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).