N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide

C48H65N11O7 — CID 174290101

About N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide

N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide (PubChem CID 174290101) has the molecular formula C48H65N11O7 and a molecular weight of 908.12 g/mol. Its IUPAC name is N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide
• PubChem CID: 174290101
• Molecular Formula: C48H65N11O7
• Molecular Weight: 908.12 g/mol
• Exact Mass: 907.51
• IUPAC Name: N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide
• SMILES: C=CC(=O)N1CCCN(C(=O)N(C)[C@H](C(=O)NC2Cc3nc(n(C)n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C48H65N11O7/c1-11-39(60)56-21-15-22-57(28-56)47(64)54(8)41(29(3)4)44(61)50-36-25-38-51-43(55(9)53-38)31-18-19-37-33(24-31)34(42(58(37)12-2)32-16-13-20-49-40(32)30(5)65-10)26-48(6,7)27-66-46(63)35-17-14-23-59(52-35)45(36)62/h11,13,16,18-20,24,29-30,35-36,41,52H,1,12,14-15,17,21-23,25-28H2,2-10H3,(H,50,61)/t30-,35-,36?,41-/m0/s1
• InChIKey: HGYCOMBIQBVJGF-NOWMAGLLSA-N
• XLogP: 4.63
• TPSA: 189.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.12
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide (CID 174290101) is N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide is C=CC(=O)N1CCCN(C(=O)N(C)[C@H](C(=O)NC2Cc3nc(n(C)n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?

The InChIKey is HGYCOMBIQBVJGF-NOWMAGLLSA-N. The full InChI is InChI=1S/C48H65N11O7/c1-11-39(60)56-21-15-22-57(28-56)47(64)54(8)41(29(3)4)44(61)50-36-25-38-51-43(55(9)53-38)31-18-19-37-33(24-31)34(42(58(37)12-2)32-16-13-20-49-40(32)30(5)65-10)26-48(6,7)27-66-46(63)35-17-14-23-59(52-35)45(36)62/h11,13,16,18-20,24,29-30,35-36,41,52H,1,12,14-15,17,21-23,25-28H2,2-10H3,(H,50,61)/t30-,35-,36?,41-/m0/s1.

What are the key properties of N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide?

N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide has a molecular weight of 908.12 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 174290101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).