[[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium

C48H63N10O7+ — CID 165407300

About [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium

[[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium (PubChem CID 165407300) has the molecular formula C48H63N10O7+ and a molecular weight of 892.09 g/mol. Its IUPAC name is [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium.

Molecular Properties

• Compound Name: [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium
• PubChem CID: 165407300
• Molecular Formula: C48H63N10O7+
• Molecular Weight: 892.09 g/mol
• Exact Mass: 891.49
• IUPAC Name: [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium
• SMILES: C=CC(=O)N1CC[C@H]([N+](=O)N(C)C(C(=O)N[C@H]2Cc3cc(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/C48H62N10O7/c1-11-41(59)55-22-19-33(27-55)58(63)54(9)43(29(3)4)45(60)50-38-24-32-25-40(53(8)51-32)31-17-18-39-35(23-31)36(44(56(39)12-2)34-15-13-20-49-42(34)30(5)64-10)26-48(6,7)28-65-47(62)37-16-14-21-57(52-37)46(38)61/h11,13,15,17-18,20,23,25,30,33,37-38,52H,1,12,14,16,19,21-22,24,26-28H2,2-10H3/p+1/t30-,33-,37-,38-/m0/s1
• InChIKey: KEYSNJTWCWAIIV-NWGGJGNFSA-O
• XLogP: 5.19
• TPSA: 176.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.09
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium?

The IUPAC name of [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium (CID 165407300) is [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium.

What is the SMILES notation for [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium?

The canonical SMILES for [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium is C=CC(=O)N1CC[C@H]([N+](=O)N(C)C(C(=O)N[C@H]2Cc3cc(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 [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium?

The InChIKey is KEYSNJTWCWAIIV-NWGGJGNFSA-O. The full InChI is InChI=1S/C48H62N10O7/c1-11-41(59)55-22-19-33(27-55)58(63)54(9)43(29(3)4)45(60)50-38-24-32-25-40(53(8)51-32)31-17-18-39-35(23-31)36(44(56(39)12-2)34-15-13-20-49-42(34)30(5)64-10)26-48(6,7)28-65-47(62)37-16-14-21-57(52-37)46(38)61/h11,13,15,17-18,20,23,25,30,33,37-38,52H,1,12,14,16,19,21-22,24,26-28H2,2-10H3/p+1/t30-,33-,37-,38-/m0/s1.

What are the key properties of [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium?

[[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium has a molecular weight of 892.09 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27-pentazapentacyclo[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-oxobut-2-en-2-yl]-methylamino]-oxo-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]azanium is sourced from PubChem (CID 165407300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).