2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride

C46H68Cl6N8O8 — CID 53231336

IUPAC2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCCN1C(=O)CC(NCCCCCCCCNC2CC(=O)N(CCOC(=O)[C@@H](N)Cc3ccc(N(CCCl)CCCl)cc3)C2=O)C1=O
InChIInChI=1S/C46H66Cl4N8O8.2ClH/c47-15-21-55(22-16-48)35-11-7-33(8-12-35)29-37(51)45(63)65-27-25-57-41(59)31-39(43(57)61)53-19-5-3-1-2-4-6-20-54-40-32-42(60)58(44(40)62)26-28-66-46(64)38(52)30-34-9-13-36(14-10-34)56(23-17-49)24-18-50;;/h7-14,37-40,53-54H,1-6,15-32,51-52H2;2*1H/t37-,38-,39?,40?;;/m0../s1
InChIKeyXURPSJWKHQGXOZ-HTJSCHMMSA-N
MW1073.82 g/mol
LogP4.40
Rot. Bonds33

About 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride

2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride (PubChem CID 53231336) has the molecular formula C46H68Cl6N8O8 and a molecular weight of 1073.82 g/mol. Its IUPAC name is 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Name2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride
PubChem CID53231336
Molecular FormulaC46H68Cl6N8O8
Molecular Weight1073.82 g/mol
Exact Mass1070.33
IUPAC Name2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCCN1C(=O)CC(NCCCCCCCCNC2CC(=O)N(CCOC(=O)[C@@H](N)Cc3ccc(N(CCCl)CCCl)cc3)C2=O)C1=O
InChIInChI=1S/C46H66Cl4N8O8.2ClH/c47-15-21-55(22-16-48)35-11-7-33(8-12-35)29-37(51)45(63)65-27-25-57-41(59)31-39(43(57)61)53-19-5-3-1-2-4-6-20-54-40-32-42(60)58(44(40)62)26-28-66-46(64)38(52)30-34-9-13-36(14-10-34)56(23-17-49)24-18-50;;/h7-14,37-40,53-54H,1-6,15-32,51-52H2;2*1H/t37-,38-,39?,40?;;/m0../s1
InChIKeyXURPSJWKHQGXOZ-HTJSCHMMSA-N
XLogP4.40
TPSA209.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.82
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride?
The IUPAC name of 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride (CID 53231336) is 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride.
What is the SMILES notation for 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride?
The canonical SMILES for 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCCN1C(=O)CC(NCCCCCCCCNC2CC(=O)N(CCOC(=O)[C@@H](N)Cc3ccc(N(CCCl)CCCl)cc3)C2=O)C1=O.
What is the InChIKey of 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride?
The InChIKey is XURPSJWKHQGXOZ-HTJSCHMMSA-N. The full InChI is InChI=1S/C46H66Cl4N8O8.2ClH/c47-15-21-55(22-16-48)35-11-7-33(8-12-35)29-37(51)45(63)65-27-25-57-41(59)31-39(43(57)61)53-19-5-3-1-2-4-6-20-54-40-32-42(60)58(44(40)62)26-28-66-46(64)38(52)30-34-9-13-36(14-10-34)56(23-17-49)24-18-50;;/h7-14,37-40,53-54H,1-6,15-32,51-52H2;2*1H/t37-,38-,39?,40?;;/m0../s1.
What are the key properties of 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride?
2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride has a molecular weight of 1073.82 g/mol, XLogP of 4.40, 33 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 53231336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).