tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate

C39H45ClFN7O7S — CID 154927522

IUPACtert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate
SMILESCOc1ccc([C@H](c2ccc(Cl)cc2)C(N=[N+]=[N-])C(=O)Nc2cccc(F)c2CC[C@@H](CN(C[C@H](C)O)C(=O)OC(C)(C)C)NS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C39H45ClFN7O7S/c1-25(49)23-48(38(51)55-39(2,3)4)24-29(46-56(52,53)30-10-7-6-8-11-30)19-20-31-32(41)12-9-13-33(31)44-37(50)36(45-47-42)35(26-14-17-28(40)18-15-26)27-16-21-34(54-5)43-22-27/h6-18,21-22,25,29,35-36,46,49H,19-20,23-24H2,1-5H3,(H,44,50)/t25-,29-,35-,36?/m0/s1
InChIKeyVKUUIUSYXNLABP-VPPUCGRFSA-N
MW810.35 g/mol
LogP7.23
Rot. Bonds17

About tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate

tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate (PubChem CID 154927522) has the molecular formula C39H45ClFN7O7S and a molecular weight of 810.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate
PubChem CID154927522
Molecular FormulaC39H45ClFN7O7S
Molecular Weight810.35 g/mol
Exact Mass809.28
IUPAC Nametert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate
SMILESCOc1ccc([C@H](c2ccc(Cl)cc2)C(N=[N+]=[N-])C(=O)Nc2cccc(F)c2CC[C@@H](CN(C[C@H](C)O)C(=O)OC(C)(C)C)NS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C39H45ClFN7O7S/c1-25(49)23-48(38(51)55-39(2,3)4)24-29(46-56(52,53)30-10-7-6-8-11-30)19-20-31-32(41)12-9-13-33(31)44-37(50)36(45-47-42)35(26-14-17-28(40)18-15-26)27-16-21-34(54-5)43-22-27/h6-18,21-22,25,29,35-36,46,49H,19-20,23-24H2,1-5H3,(H,44,50)/t25-,29-,35-,36?/m0/s1
InChIKeyVKUUIUSYXNLABP-VPPUCGRFSA-N
XLogP7.23
TPSA195.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.35
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate (CID 154927522) is tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate is COc1ccc([C@H](c2ccc(Cl)cc2)C(N=[N+]=[N-])C(=O)Nc2cccc(F)c2CC[C@@H](CN(C[C@H](C)O)C(=O)OC(C)(C)C)NS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate?
The InChIKey is VKUUIUSYXNLABP-VPPUCGRFSA-N. The full InChI is InChI=1S/C39H45ClFN7O7S/c1-25(49)23-48(38(51)55-39(2,3)4)24-29(46-56(52,53)30-10-7-6-8-11-30)19-20-31-32(41)12-9-13-33(31)44-37(50)36(45-47-42)35(26-14-17-28(40)18-15-26)27-16-21-34(54-5)43-22-27/h6-18,21-22,25,29,35-36,46,49H,19-20,23-24H2,1-5H3,(H,44,50)/t25-,29-,35-,36?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate?
tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate has a molecular weight of 810.35 g/mol, XLogP of 7.23, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[2-[[(3S)-2-azido-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]-2-(benzenesulfonamido)butyl]-N-[(2S)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 154927522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).