N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen

C52H75N9O7 — CID 177219912

About N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen

N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen (PubChem CID 177219912) has the molecular formula C52H75N9O7 and a molecular weight of 938.23 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen
• PubChem CID: 177219912
• Molecular Formula: C52H75N9O7
• Molecular Weight: 938.23 g/mol
• Exact Mass: 937.58
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen
• SMILES: CCC(=O)N1CCC2(CC1)CCN2C(=O)N(C)[C@H](C(=O)N[C@H]1CC2=NC(=CC2)c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C.[H][H].[H][H]
• InChI: InChI=1S/C52H71N9O7.2H2/c1-10-43(62)58-25-20-52(21-26-58)22-27-60(52)50(66)57(8)45(32(3)4)47(63)55-41-29-35-17-18-39(54-35)34-16-19-42-37(28-34)38(46(59(42)11-2)36-14-12-23-53-44(36)33(5)67-9)30-51(6,7)31-68-49(65)40-15-13-24-61(56-40)48(41)64;;/h12,14,16,18-19,23,28,32-33,40-41,45,56H,10-11,13,15,17,20-22,24-27,29-31H2,1-9H3,(H,55,63);2*1H/t33-,40-,41-,45-;;/m0../s1
• InChIKey: NLUCRLNFAGTPTA-FZOXKVAWSA-N
• XLogP: 7.16
• TPSA: 171.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.23
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen (CID 177219912) is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen is CCC(=O)N1CCC2(CC1)CCN2C(=O)N(C)[C@H](C(=O)N[C@H]1CC2=NC(=CC2)c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C.[H][H].[H][H].

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen?

The InChIKey is NLUCRLNFAGTPTA-FZOXKVAWSA-N. The full InChI is InChI=1S/C52H71N9O7.2H2/c1-10-43(62)58-25-20-52(21-26-58)22-27-60(52)50(66)57(8)45(32(3)4)47(63)55-41-29-35-17-18-39(54-35)34-16-19-42-37(28-34)38(46(59(42)11-2)36-14-12-23-53-44(36)33(5)67-9)30-51(6,7)31-68-49(65)40-15-13-24-61(56-40)48(41)64;;/h12,14,16,18-19,23,28,32-33,40-41,45,56H,10-11,13,15,17,20-22,24-27,29-31H2,1-9H3,(H,55,63);2*1H/t33-,40-,41-,45-;;/m0../s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen?

N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen has a molecular weight of 938.23 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-7-propanoyl-1,7-diazaspiro[3.5]nonane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 177219912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).