N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide

C34H52IN9O7S4 — CID 163726000

IUPACN-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide
SMILESCc1nnc(-c2ccc(OCCOCCOCCOC(CI)CCC(=O)N(CCNC(=O)N3CCSSCC3)CCNC(=O)N3CCSSCC3)cc2)nn1
InChIInChI=1S/C34H52IN9O7S4/c1-27-38-40-32(41-39-27)28-2-4-29(5-3-28)50-20-18-48-16-17-49-19-21-51-30(26-35)6-7-31(45)42(10-8-36-33(46)43-12-22-52-53-23-13-43)11-9-37-34(47)44-14-24-54-55-25-15-44/h2-5,30H,6-26H2,1H3,(H,36,46)(H,37,47)
InChIKeyKVPUJNDMCDTGNC-UHFFFAOYSA-N
MW954.02 g/mol
LogP3.90
Rot. Bonds22

About N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide

N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide (PubChem CID 163726000) has the molecular formula C34H52IN9O7S4 and a molecular weight of 954.02 g/mol. Its IUPAC name is N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide
PubChem CID163726000
Molecular FormulaC34H52IN9O7S4
Molecular Weight954.02 g/mol
Exact Mass953.19
IUPAC NameN-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide
SMILESCc1nnc(-c2ccc(OCCOCCOCCOC(CI)CCC(=O)N(CCNC(=O)N3CCSSCC3)CCNC(=O)N3CCSSCC3)cc2)nn1
InChIInChI=1S/C34H52IN9O7S4/c1-27-38-40-32(41-39-27)28-2-4-29(5-3-28)50-20-18-48-16-17-49-19-21-51-30(26-35)6-7-31(45)42(10-8-36-33(46)43-12-22-52-53-23-13-43)11-9-37-34(47)44-14-24-54-55-25-15-44/h2-5,30H,6-26H2,1H3,(H,36,46)(H,37,47)
InChIKeyKVPUJNDMCDTGNC-UHFFFAOYSA-N
XLogP3.90
TPSA173.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.02
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide?
The IUPAC name of N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide (CID 163726000) is N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide.
What is the SMILES notation for N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide?
The canonical SMILES for N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide is Cc1nnc(-c2ccc(OCCOCCOCCOC(CI)CCC(=O)N(CCNC(=O)N3CCSSCC3)CCNC(=O)N3CCSSCC3)cc2)nn1.
What is the InChIKey of N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide?
The InChIKey is KVPUJNDMCDTGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52IN9O7S4/c1-27-38-40-32(41-39-27)28-2-4-29(5-3-28)50-20-18-48-16-17-49-19-21-51-30(26-35)6-7-31(45)42(10-8-36-33(46)43-12-22-52-53-23-13-43)11-9-37-34(47)44-14-24-54-55-25-15-44/h2-5,30H,6-26H2,1H3,(H,36,46)(H,37,47).
What are the key properties of N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide?
N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide has a molecular weight of 954.02 g/mol, XLogP of 3.90, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,2,5-dithiazepane-5-carbonylamino)ethyl-[5-iodo-4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]pentanoyl]amino]ethyl]-1,2,5-dithiazepane-5-carboxamide is sourced from PubChem (CID 163726000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).