(3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C47H63N9O8 — CID 170077881

IUPAC(3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2CC3=NNC(O3)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
InChIInChI=1S/C47H63N9O8/c1-10-38(57)54-21-18-30(25-54)44(59)53(8)40(27(3)4)42(58)49-35-23-37-50-51-43(64-37)29-16-17-36-32(22-29)33(41(55(36)11-2)31-14-12-19-48-39(31)28(5)62-9)24-47(6,7)26-63-46(61)34-15-13-20-56(52-34)45(35)60/h10,12,14,16-17,19,22,27-28,30,34-35,40,43,51-52H,1,11,13,15,18,20-21,23-26H2,2-9H3,(H,49,58)/t28-,30-,34-,35-,40-,43?/m0/s1
InChIKeyXBMXUSADUYXBQA-LKDLZQODSA-N
MW882.08 g/mol
LogP4.38
Rot. Bonds10

About (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 170077881) has the molecular formula C47H63N9O8 and a molecular weight of 882.08 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID170077881
Molecular FormulaC47H63N9O8
Molecular Weight882.08 g/mol
Exact Mass881.48
IUPAC Name(3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2CC3=NNC(O3)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
InChIInChI=1S/C47H63N9O8/c1-10-38(57)54-21-18-30(25-54)44(59)53(8)40(27(3)4)42(58)49-35-23-37-50-51-43(64-37)29-16-17-36-32(22-29)33(41(55(36)11-2)31-14-12-19-48-39(31)28(5)62-9)24-47(6,7)26-63-46(61)34-15-13-20-56(52-34)45(35)60/h10,12,14,16-17,19,22,27-28,30,34-35,40,43,51-52H,1,11,13,15,18,20-21,23-26H2,2-9H3,(H,49,58)/t28-,30-,34-,35-,40-,43?/m0/s1
InChIKeyXBMXUSADUYXBQA-LKDLZQODSA-N
XLogP4.38
TPSA189.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.08
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 170077881) is (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2CC3=NNC(O3)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 (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is XBMXUSADUYXBQA-LKDLZQODSA-N. The full InChI is InChI=1S/C47H63N9O8/c1-10-38(57)54-21-18-30(25-54)44(59)53(8)40(27(3)4)42(58)49-35-23-37-50-51-43(64-37)29-16-17-36-32(22-29)33(41(55(36)11-2)31-14-12-19-48-39(31)28(5)62-9)24-47(6,7)26-63-46(61)34-15-13-20-56(52-34)45(35)60/h10,12,14,16-17,19,22,27-28,30,34-35,40,43,51-52H,1,11,13,15,18,20-21,23-26H2,2-9H3,(H,49,58)/t28-,30-,34-,35-,40-,43?/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 882.08 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,28-dioxa-3,4,9,21,27-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),4,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170077881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).