tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

C48H60F2N6O6 — CID 58540622

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C48H60F2N6O6/c1-9-13-37(51-45(59)61-47(3,4)5)43(57)53-21-11-15-31(53)27-35-33-19-17-29(49)25-39(33)55-23-24-56-40-26-30(50)18-20-34(40)36(42(56)41(35)55)28-32-16-12-22-54(32)44(58)38(14-10-2)52-46(60)62-48(6,7)8/h9-10,17-20,25-26,31-32,37-38H,1-2,11-16,21-24,27-28H2,3-8H3,(H,51,59)(H,52,60)/t31-,32-,37-,38-/m0/s1
InChIKeyNFRUVXNTXZQWJR-BHBXGUOQSA-N
MW855.04 g/mol
LogP8.56
Rot. Bonds12

About tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 58540622) has the molecular formula C48H60F2N6O6 and a molecular weight of 855.04 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
PubChem CID58540622
Molecular FormulaC48H60F2N6O6
Molecular Weight855.04 g/mol
Exact Mass854.45
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C48H60F2N6O6/c1-9-13-37(51-45(59)61-47(3,4)5)43(57)53-21-11-15-31(53)27-35-33-19-17-29(49)25-39(33)55-23-24-56-40-26-30(50)18-20-34(40)36(42(56)41(35)55)28-32-16-12-22-54(32)44(58)38(14-10-2)52-46(60)62-48(6,7)8/h9-10,17-20,25-26,31-32,37-38H,1-2,11-16,21-24,27-28H2,3-8H3,(H,51,59)(H,52,60)/t31-,32-,37-,38-/m0/s1
InChIKeyNFRUVXNTXZQWJR-BHBXGUOQSA-N
XLogP8.56
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.04
LogP ≤ 58.56
H-Bond Donors ≤ 52
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 tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (CID 58540622) is tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is NFRUVXNTXZQWJR-BHBXGUOQSA-N. The full InChI is InChI=1S/C48H60F2N6O6/c1-9-13-37(51-45(59)61-47(3,4)5)43(57)53-21-11-15-31(53)27-35-33-19-17-29(49)25-39(33)55-23-24-56-40-26-30(50)18-20-34(40)36(42(56)41(35)55)28-32-16-12-22-54(32)44(58)38(14-10-2)52-46(60)62-48(6,7)8/h9-10,17-20,25-26,31-32,37-38H,1-2,11-16,21-24,27-28H2,3-8H3,(H,51,59)(H,52,60)/t31-,32-,37-,38-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 855.04 g/mol, XLogP of 8.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 58540622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).