tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate

C22H32N8O5 — CID 14487209

IUPACtert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate
SMILESCC(NC(=O)c1cc(NC(=O)c2cc(NC(=O)CN=C(N)N)cn2C)cn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N8O5/c1-12(20(34)35-22(2,3)4)26-18(32)15-8-14(11-30(15)6)28-19(33)16-7-13(10-29(16)5)27-17(31)9-25-21(23)24/h7-8,10-12H,9H2,1-6H3,(H,26,32)(H,27,31)(H,28,33)(H4,23,24,25)
InChIKeyCFUBNBBLAPNOAP-UHFFFAOYSA-N
MW488.55 g/mol
LogP0.29
Rot. Bonds8

About tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate

tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate (PubChem CID 14487209) has the molecular formula C22H32N8O5 and a molecular weight of 488.55 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate
PubChem CID14487209
Molecular FormulaC22H32N8O5
Molecular Weight488.55 g/mol
Exact Mass488.25
IUPAC Nametert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate
SMILESCC(NC(=O)c1cc(NC(=O)c2cc(NC(=O)CN=C(N)N)cn2C)cn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N8O5/c1-12(20(34)35-22(2,3)4)26-18(32)15-8-14(11-30(15)6)28-19(33)16-7-13(10-29(16)5)27-17(31)9-25-21(23)24/h7-8,10-12H,9H2,1-6H3,(H,26,32)(H,27,31)(H,28,33)(H4,23,24,25)
InChIKeyCFUBNBBLAPNOAP-UHFFFAOYSA-N
XLogP0.29
TPSA187.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 50.29
H-Bond Donors ≤ 55
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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Related Compounds

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 157481422
N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702620
4-acetamido-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 134450659
4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 70120880
tert-butyl N-[3-[[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 159075818
tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate
CID 81003396
tert-butyl N-[5-[[5-[hydroxy(methoxy)methyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 143423602
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 6918408
4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 10190397
tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate
CID 80999053
4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45259804
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate (CID 14487209) is tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate is CC(NC(=O)c1cc(NC(=O)c2cc(NC(=O)CN=C(N)N)cn2C)cn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate?
The InChIKey is CFUBNBBLAPNOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O5/c1-12(20(34)35-22(2,3)4)26-18(32)15-8-14(11-30(15)6)28-19(33)16-7-13(10-29(16)5)27-17(31)9-25-21(23)24/h7-8,10-12H,9H2,1-6H3,(H,26,32)(H,27,31)(H,28,33)(H4,23,24,25).
What are the key properties of tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate?
tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate has a molecular weight of 488.55 g/mol, XLogP of 0.29, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 14487209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).