N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

C35H37F2N7O7S — CID 129029696

IUPACN-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCC(=O)NCCSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C35H37F2N7O7S/c1-20(2)34(43-30(46)18-44-32(47)6-7-33(44)48)35(49)40-17-29(45)38-8-11-52-19-21-12-28-41-27-15-24(25(37)16-39-27)23-5-4-22(36)14-26(23)50-9-3-10-51-31(13-21)42-28/h4-7,12-16,20,34H,3,8-11,17-19H2,1-2H3,(H,38,45)(H,40,49)(H,43,46)(H,39,41,42)
InChIKeyDKTHUORXSNGHRC-UHFFFAOYSA-N
MW737.79 g/mol
LogP2.86
Rot. Bonds12

About N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (PubChem CID 129029696) has the molecular formula C35H37F2N7O7S and a molecular weight of 737.79 g/mol. Its IUPAC name is N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
PubChem CID129029696
Molecular FormulaC35H37F2N7O7S
Molecular Weight737.79 g/mol
Exact Mass737.24
IUPAC NameN-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCC(=O)NCCSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C35H37F2N7O7S/c1-20(2)34(43-30(46)18-44-32(47)6-7-33(44)48)35(49)40-17-29(45)38-8-11-52-19-21-12-28-41-27-15-24(25(37)16-39-27)23-5-4-22(36)14-26(23)50-9-3-10-51-31(13-21)42-28/h4-7,12-16,20,34H,3,8-11,17-19H2,1-2H3,(H,38,45)(H,40,49)(H,43,46)(H,39,41,42)
InChIKeyDKTHUORXSNGHRC-UHFFFAOYSA-N
XLogP2.86
TPSA180.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.79
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (CID 129029696) is N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is CC(C)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCC(=O)NCCSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The InChIKey is DKTHUORXSNGHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O7S/c1-20(2)34(43-30(46)18-44-32(47)6-7-33(44)48)35(49)40-17-29(45)38-8-11-52-19-21-12-28-41-27-15-24(25(37)16-39-27)23-5-4-22(36)14-26(23)50-9-3-10-51-31(13-21)42-28/h4-7,12-16,20,34H,3,8-11,17-19H2,1-2H3,(H,38,45)(H,40,49)(H,43,46)(H,39,41,42).
What are the key properties of N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide has a molecular weight of 737.79 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 129029696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).