Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate
C49H50Cl2F3N11O9 — CID 138636521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate
SMILESC[C@H](CO)N(CC(=O)NCc1cc(-c2cc(F)cc3c2c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)cc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C49H50Cl2F3N11O9/c1-24(23-66)62(39(69)21-64-35-11-8-29(59-48(73)74-49(2,3)4)16-32(35)44(60-64)46(55)71)19-37(67)58-18-27-12-26(13-34(51)43(27)54)31-14-28(52)15-36-41(31)45(47(56)72)61-65(36)22-40(70)63(30-9-10-30)20-38(68)57-17-25-6-5-7-33(50)42(25)53/h5-8,11-16,24,30,66H,9-10,17-23H2,1-4H3,(H2,55,71)(H2,56,72)(H,57,68)(H,58,67)(H,59,73)/t24-/m1/s1
InChIKeyDRMNANFBSZEOBN-XMMPIXPASA-N
MW1064.91 g/mol
LogP5.16
Rot. Bonds19
About Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate
Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate (PubChem CID 138636521) has the molecular formula C49H50Cl2F3N11O9 and a molecular weight of 1064.91 g/mol. Its IUPAC name is tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate.
Molecular Properties
| Compound Name | Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate |
|---|---|
| PubChem CID | 138636521 |
| Molecular Formula | C49H50Cl2F3N11O9 |
| Molecular Weight | 1064.91 g/mol |
| Exact Mass | 1063.31 |
| IUPAC Name | tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate |
| SMILES | C[C@H](CO)N(CC(=O)NCc1cc(-c2cc(F)cc3c2c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)cc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)OC(C)(C)C)ccc21 |
| InChI | InChI=1S/C49H50Cl2F3N11O9/c1-24(23-66)62(39(69)21-64-35-11-8-29(59-48(73)74-49(2,3)4)16-32(35)44(60-64)46(55)71)19-37(67)58-18-27-12-26(13-34(51)43(27)54)31-14-28(52)15-36-41(31)45(47(56)72)61-65(36)22-40(70)63(30-9-10-30)20-38(68)57-17-25-6-5-7-33(50)42(25)53/h5-8,11-16,24,30,66H,9-10,17-23H2,1-4H3,(H2,55,71)(H2,56,72)(H,57,68)(H,58,67)(H,59,73)/t24-/m1/s1 |
| InChIKey | DRMNANFBSZEOBN-XMMPIXPASA-N |
| XLogP | 5.16 |
| TPSA | 279.20 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1064.91 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?
The IUPAC name of Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate (CID 138636521) is tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?
The canonical SMILES for Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate is C[C@H](CO)N(CC(=O)NCc1cc(-c2cc(F)cc3c2c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)cc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?
The InChIKey is DRMNANFBSZEOBN-XMMPIXPASA-N. The full InChI is InChI=1S/C49H50Cl2F3N11O9/c1-24(23-66)62(39(69)21-64-35-11-8-29(59-48(73)74-49(2,3)4)16-32(35)44(60-64)46(55)71)19-37(67)58-18-27-12-26(13-34(51)43(27)54)31-14-28(52)15-36-41(31)45(47(56)72)61-65(36)22-40(70)63(30-9-10-30)20-38(68)57-17-25-6-5-7-33(50)42(25)53/h5-8,11-16,24,30,66H,9-10,17-23H2,1-4H3,(H2,55,71)(H2,56,72)(H,57,68)(H,58,67)(H,59,73)/t24-/m1/s1.
What are the key properties of Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?
Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate has a molecular weight of 1064.91 g/mol, XLogP of 5.16, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[3-carbamoyl-1-[2-[[2-[[5-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-fluoroindazol-4-yl]-3-chloro-2-fluorophenyl]methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate is sourced from PubChem (CID 138636521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 138636521 — identifiers, structure, computed properties (public domain)
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