1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide

C34H50N10O4 — CID 11814379

IUPAC1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)C2=CC=C(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CCC(C)C)c3)CC2)cn1CCC(C)C
InChIInChI=1S/C34H50N10O4/c1-21(2)11-15-43-19-25(17-27(43)33(47)39-13-9-29(35)36)41-31(45)23-5-7-24(8-6-23)32(46)42-26-18-28(34(48)40-14-10-30(37)38)44(20-26)16-12-22(3)4/h5,7,17-22H,6,8-16H2,1-4H3,(H3,35,36)(H3,37,38)(H,39,47)(H,40,48)(H,41,45)(H,42,46)
InChIKeyITBGRHABABCKSZ-UHFFFAOYSA-N
MW662.84 g/mol
LogP3.72
Rot. Bonds18

About 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide

1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide (PubChem CID 11814379) has the molecular formula C34H50N10O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide
PubChem CID11814379
Molecular FormulaC34H50N10O4
Molecular Weight662.84 g/mol
Exact Mass662.40
IUPAC Name1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)C2=CC=C(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CCC(C)C)c3)CC2)cn1CCC(C)C
InChIInChI=1S/C34H50N10O4/c1-21(2)11-15-43-19-25(17-27(43)33(47)39-13-9-29(35)36)41-31(45)23-5-7-24(8-6-23)32(46)42-26-18-28(34(48)40-14-10-30(37)38)44(20-26)16-12-22(3)4/h5,7,17-22H,6,8-16H2,1-4H3,(H3,35,36)(H3,37,38)(H,39,47)(H,40,48)(H,41,45)(H,42,46)
InChIKeyITBGRHABABCKSZ-UHFFFAOYSA-N
XLogP3.72
TPSA226.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 53.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide (CID 11814379) is 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)C2=CC=C(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CCC(C)C)c3)CC2)cn1CCC(C)C.
What is the InChIKey of 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
The InChIKey is ITBGRHABABCKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N10O4/c1-21(2)11-15-43-19-25(17-27(43)33(47)39-13-9-29(35)36)41-31(45)23-5-7-24(8-6-23)32(46)42-26-18-28(34(48)40-14-10-30(37)38)44(20-26)16-12-22(3)4/h5,7,17-22H,6,8-16H2,1-4H3,(H3,35,36)(H3,37,38)(H,39,47)(H,40,48)(H,41,45)(H,42,46).
What are the key properties of 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide?
1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide has a molecular weight of 662.84 g/mol, XLogP of 3.72, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]cyclohexa-1,3-diene-1,4-dicarboxamide is sourced from PubChem (CID 11814379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).