N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

C21H25N9O5 — CID 3008042

IUPACN-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
InChIInChI=1S/C21H25N9O5/c1-27-9-12(6-15(27)19(31)24-5-4-18(22)23)25-20(32)16-7-13(10-28(16)2)26-21(33)17-8-14(30(34)35)11-29(17)3/h6-11H,4-5H2,1-3H3,(H3,22,23)(H,24,31)(H,25,32)(H,26,33)
InChIKeyXYQGYGFXXBFQKC-UHFFFAOYSA-N
MW483.49 g/mol
LogP1.17
Rot. Bonds9

About N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (PubChem CID 3008042) has the molecular formula C21H25N9O5 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
PubChem CID3008042
Molecular FormulaC21H25N9O5
Molecular Weight483.49 g/mol
Exact Mass483.20
IUPAC NameN-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
InChIInChI=1S/C21H25N9O5/c1-27-9-12(6-15(27)19(31)24-5-4-18(22)23)25-20(32)16-7-13(10-28(16)2)26-21(33)17-8-14(30(34)35)11-29(17)3/h6-11H,4-5H2,1-3H3,(H3,22,23)(H,24,31)(H,25,32)(H,26,33)
InChIKeyXYQGYGFXXBFQKC-UHFFFAOYSA-N
XLogP1.17
TPSA195.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The IUPAC name of N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (CID 3008042) is N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.
What is the InChIKey of N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The InChIKey is XYQGYGFXXBFQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O5/c1-27-9-12(6-15(27)19(31)24-5-4-18(22)23)25-20(32)16-7-13(10-28(16)2)26-21(33)17-8-14(30(34)35)11-29(17)3/h6-11H,4-5H2,1-3H3,(H3,22,23)(H,24,31)(H,25,32)(H,26,33).
What are the key properties of N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 1.17, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 3008042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).