N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide

C49H65N11O7 — CID 170048528

About N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide

N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide (PubChem CID 170048528) has the molecular formula C49H65N11O7 and a molecular weight of 920.13 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide
• PubChem CID: 170048528
• Molecular Formula: C49H65N11O7
• Molecular Weight: 920.13 g/mol
• Exact Mass: 919.51
• IUPAC Name: N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide
• SMILES: C=CC(=O)N1CC2(CCN2C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(n(C)n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)C3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C49H65N11O7/c1-11-39(61)57-26-49(27-57)19-22-59(49)47(65)55(8)41(29(3)4)44(62)51-36-24-38-52-43(56(9)54-38)31-17-18-37-33(23-31)34(42(58(37)12-2)32-15-13-20-50-40(32)30(5)66-10)25-48(6,7)28-67-46(64)35-16-14-21-60(53-35)45(36)63/h11,13,15,17-18,20,23,29-30,35-36,41,53H,1,12,14,16,19,21-22,24-28H2,2-10H3,(H,51,62)/t30-,35?,36-,41-/m0/s1
• InChIKey: KXOCOLZPLIMRRK-KLOMBJJASA-N
• XLogP: 4.42
• TPSA: 189.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.13
LogP ≤ 5	4.42
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-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide (CID 170048528) is N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide is C=CC(=O)N1CC2(CCN2C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(n(C)n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)C3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide?

The InChIKey is KXOCOLZPLIMRRK-KLOMBJJASA-N. The full InChI is InChI=1S/C49H65N11O7/c1-11-39(61)57-26-49(27-57)19-22-59(49)47(65)55(8)41(29(3)4)44(62)51-36-24-38-52-43(56(9)54-38)31-17-18-37-33(23-31)34(42(58(37)12-2)32-15-13-20-50-40(32)30(5)66-10)25-48(6,7)28-67-46(64)35-16-14-21-60(53-35)45(36)63/h11,13,15,17-18,20,23,29-30,35-36,41,53H,1,12,14,16,19,21-22,24-28H2,2-10H3,(H,51,62)/t30-,35?,36-,41-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide?

N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide has a molecular weight of 920.13 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S)-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-6-prop-2-enoyl-1,6-diazaspiro[3.3]heptane-1-carboxamide is sourced from PubChem (CID 170048528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).