(E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide

C30H38N18O6 — CID 6475832

IUPAC(E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide
SMILES[H]/N=C(\N)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)/C=C/C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCC/C(N)=N/[H])n4)n3)cn2C)cn1C
InChIInChI=1S/C30H38N18O6/c1-45-13-19(41-23(45)27(51)35-9-7-15(31)32)43-29(53)25-39-17(11-47(25)3)37-21(49)5-6-22(50)38-18-12-48(4)26(40-18)30(54)44-20-14-46(2)24(42-20)28(52)36-10-8-16(33)34/h5-6,11-14H,7-10H2,1-4H3,(H3,31,32)(H3,33,34)(H,35,51)(H,36,52)(H,37,49)(H,38,50)(H,43,53)(H,44,54)/b6-5+
InChIKeyTZYHLGMVKUALPY-AATRIKPKSA-N
MW746.75 g/mol
LogP-1.63
Rot. Bonds16

About (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide

(E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide (PubChem CID 6475832) has the molecular formula C30H38N18O6 and a molecular weight of 746.75 g/mol. Its IUPAC name is (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide
PubChem CID6475832
Molecular FormulaC30H38N18O6
Molecular Weight746.75 g/mol
Exact Mass746.32
IUPAC Name(E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide
SMILES[H]/N=C(\N)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)/C=C/C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCC/C(N)=N/[H])n4)n3)cn2C)cn1C
InChIInChI=1S/C30H38N18O6/c1-45-13-19(41-23(45)27(51)35-9-7-15(31)32)43-29(53)25-39-17(11-47(25)3)37-21(49)5-6-22(50)38-18-12-48(4)26(40-18)30(54)44-20-14-46(2)24(42-20)28(52)36-10-8-16(33)34/h5-6,11-14H,7-10H2,1-4H3,(H3,31,32)(H3,33,34)(H,35,51)(H,36,52)(H,37,49)(H,38,50)(H,43,53)(H,44,54)/b6-5+
InChIKeyTZYHLGMVKUALPY-AATRIKPKSA-N
XLogP-1.63
TPSA345.62 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.75
LogP ≤ 5-1.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide?
The IUPAC name of (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide (CID 6475832) is (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide.
What is the SMILES notation for (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide?
The canonical SMILES for (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide is [H]/N=C(\N)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)/C=C/C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCC/C(N)=N/[H])n4)n3)cn2C)cn1C.
What is the InChIKey of (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide?
The InChIKey is TZYHLGMVKUALPY-AATRIKPKSA-N. The full InChI is InChI=1S/C30H38N18O6/c1-45-13-19(41-23(45)27(51)35-9-7-15(31)32)43-29(53)25-39-17(11-47(25)3)37-21(49)5-6-22(50)38-18-12-48(4)26(40-18)30(54)44-20-14-46(2)24(42-20)28(52)36-10-8-16(33)34/h5-6,11-14H,7-10H2,1-4H3,(H3,31,32)(H3,33,34)(H,35,51)(H,36,52)(H,37,49)(H,38,50)(H,43,53)(H,44,54)/b6-5+.
What are the key properties of (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide?
(E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide has a molecular weight of 746.75 g/mol, XLogP of -1.63, 16 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide is sourced from PubChem (CID 6475832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).