N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide

C35H38N14O6 — CID 508496

IUPACN-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1c[nH]c(NC(=O)c2c[nH]c(NC(=O)c3ccc(CC(=O)Nc4c[nH]c(C(=O)Nc5c[nH]c(C(=O)NCC/C(N)=N/[H])c5)c4)cc3)c2)c1
InChIInChI=1S/C35H38N14O6/c36-26(37)5-7-40-31(51)20-10-28(44-14-20)49-33(53)21-11-29(45-15-21)48-32(52)19-3-1-18(2-4-19)9-30(50)46-22-12-25(43-16-22)35(55)47-23-13-24(42-17-23)34(54)41-8-6-27(38)39/h1-4,10-17,42-45H,5-9H2,(H3,36,37)(H3,38,39)(H,40,51)(H,41,54)(H,46,50)(H,47,55)(H,48,52)(H,49,53)
InChIKeyWMXRMDBGGNRECS-UHFFFAOYSA-N
MW750.78 g/mol
LogP2.05
Rot. Bonds17

About N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide (PubChem CID 508496) has the molecular formula C35H38N14O6 and a molecular weight of 750.78 g/mol. Its IUPAC name is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide
PubChem CID508496
Molecular FormulaC35H38N14O6
Molecular Weight750.78 g/mol
Exact Mass750.31
IUPAC NameN-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1c[nH]c(NC(=O)c2c[nH]c(NC(=O)c3ccc(CC(=O)Nc4c[nH]c(C(=O)Nc5c[nH]c(C(=O)NCC/C(N)=N/[H])c5)c4)cc3)c2)c1
InChIInChI=1S/C35H38N14O6/c36-26(37)5-7-40-31(51)20-10-28(44-14-20)49-33(53)21-11-29(45-15-21)48-32(52)19-3-1-18(2-4-19)9-30(50)46-22-12-25(43-16-22)35(55)47-23-13-24(42-17-23)34(54)41-8-6-27(38)39/h1-4,10-17,42-45H,5-9H2,(H3,36,37)(H3,38,39)(H,40,51)(H,41,54)(H,46,50)(H,47,55)(H,48,52)(H,49,53)
InChIKeyWMXRMDBGGNRECS-UHFFFAOYSA-N
XLogP2.05
TPSA337.50 Ų
H-Bond Donors14
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 52.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

4-[[3-[[2-(4-bromophenyl)acetyl]amino]benzoyl]amino]-1H-pyrrole-2-carboxamide
CID 166216918
N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide
CID 170575804
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 11764667
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45264401
3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131871564
4-[[2-(4-aminophenyl)acetyl]amino]-N-propylbenzamide
CID 54795720
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide
CID 70112846
N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 70103788
2-[4-(2-amino-2-iminoethyl)phenyl]ethanimidamide
CID 3685928
N-[2-(4-fluorophenyl)ethyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119562
3,5-bis[[4-[[(2-chloroacetyl)amino]methyl]benzoyl]amino]benzoic acid
CID 101204301
N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 14563221

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide (CID 508496) is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1c[nH]c(NC(=O)c2c[nH]c(NC(=O)c3ccc(CC(=O)Nc4c[nH]c(C(=O)Nc5c[nH]c(C(=O)NCC/C(N)=N/[H])c5)c4)cc3)c2)c1.
What is the InChIKey of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide?
The InChIKey is WMXRMDBGGNRECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N14O6/c36-26(37)5-7-40-31(51)20-10-28(44-14-20)49-33(53)21-11-29(45-15-21)48-32(52)19-3-1-18(2-4-19)9-30(50)46-22-12-25(43-16-22)35(55)47-23-13-24(42-17-23)34(54)41-8-6-27(38)39/h1-4,10-17,42-45H,5-9H2,(H3,36,37)(H3,38,39)(H,40,51)(H,41,54)(H,46,50)(H,47,55)(H,48,52)(H,49,53).
What are the key properties of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide?
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide has a molecular weight of 750.78 g/mol, XLogP of 2.05, 17 rotatable bonds, 14 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]-4-[[2-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]phenyl]acetyl]amino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 508496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).