(2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide

C44H54F2N8O4 — CID 86294170

IUPAC(2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC1C/C=C/C[C@@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2Cc2c3n(c4cc(F)ccc24)CCn2c-3c(c3ccc(F)cc32)C[C@@H]2CCCN2C1=O
InChIInChI=1S/C44H54F2N8O4/c1-25(47-3)41(55)49-35-11-5-6-12-36(50-42(56)26(2)48-4)44(58)52-18-8-10-30(52)24-34-32-16-14-28(46)22-38(32)54-20-19-53-37-21-27(45)13-15-31(37)33(39(53)40(34)54)23-29-9-7-17-51(29)43(35)57/h5-6,13-16,21-22,25-26,29-30,35-36,47-48H,7-12,17-20,23-24H2,1-4H3,(H,49,55)(H,50,56)/b6-5+/t25-,26-,29-,30-,35+,36?/m0/s1
InChIKeyMAIGWGDKWQLRQG-UVBSMFMBSA-N
MW796.96 g/mol
LogP4.16
Rot. Bonds6

About (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide (PubChem CID 86294170) has the molecular formula C44H54F2N8O4 and a molecular weight of 796.96 g/mol. Its IUPAC name is (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide
PubChem CID86294170
Molecular FormulaC44H54F2N8O4
Molecular Weight796.96 g/mol
Exact Mass796.42
IUPAC Name(2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC1C/C=C/C[C@@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2Cc2c3n(c4cc(F)ccc24)CCn2c-3c(c3ccc(F)cc32)C[C@@H]2CCCN2C1=O
InChIInChI=1S/C44H54F2N8O4/c1-25(47-3)41(55)49-35-11-5-6-12-36(50-42(56)26(2)48-4)44(58)52-18-8-10-30(52)24-34-32-16-14-28(46)22-38(32)54-20-19-53-37-21-27(45)13-15-31(37)33(39(53)40(34)54)23-29-9-7-17-51(29)43(35)57/h5-6,13-16,21-22,25-26,29-30,35-36,47-48H,7-12,17-20,23-24H2,1-4H3,(H,49,55)(H,50,56)/b6-5+/t25-,26-,29-,30-,35+,36?/m0/s1
InChIKeyMAIGWGDKWQLRQG-UVBSMFMBSA-N
XLogP4.16
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.96
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide (CID 86294170) is (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC1C/C=C/C[C@@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2Cc2c3n(c4cc(F)ccc24)CCn2c-3c(c3ccc(F)cc32)C[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide?
The InChIKey is MAIGWGDKWQLRQG-UVBSMFMBSA-N. The full InChI is InChI=1S/C44H54F2N8O4/c1-25(47-3)41(55)49-35-11-5-6-12-36(50-42(56)26(2)48-4)44(58)52-18-8-10-30(52)24-34-32-16-14-28(46)22-38(32)54-20-19-53-37-21-27(45)13-15-31(37)33(39(53)40(34)54)23-29-9-7-17-51(29)43(35)57/h5-6,13-16,21-22,25-26,29-30,35-36,47-48H,7-12,17-20,23-24H2,1-4H3,(H,49,55)(H,50,56)/b6-5+/t25-,26-,29-,30-,35+,36?/m0/s1.
What are the key properties of (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide has a molecular weight of 796.96 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,11E,14R,20S)-26,35-difluoro-14-[[(2S)-2-(methylamino)propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 86294170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).