N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide

N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (PubChem CID 45272781) has the molecular formula C46H58FN17O8 and a molecular weight of 996.08 g/mol. Its IUPAC name is N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.

Molecular Properties

Compound Name	N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
PubChem CID	45272781
Molecular Formula	C46H58FN17O8
Molecular Weight	996.08 g/mol
Exact Mass	995.46
IUPAC Name	N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
SMILES	CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@@H](F)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChI	InChI=1S/C46H58FN17O8/c1-58(2)16-9-12-48-37(65)11-14-51-42(68)32-18-28(23-60(32)4)53-44(70)35-21-29(24-63(35)7)54-43(69)34-20-27(22-62(34)6)52-40(66)31(47)10-13-50-41(67)33-19-30(25-61(33)5)55-46(72)39-56-36(26-64(39)8)57-45(71)38-49-15-17-59(38)3/h15,17-26,31H,9-14,16H2,1-8H3,(H,48,65)(H,50,67)(H,51,68)(H,52,66)(H,53,70)(H,54,69)(H,55,72)(H,57,71)/t31-/m0/s1
InChIKey	OEJPEODXVOZZRS-HKBQPEDESA-N
XLogP	1.80
TPSA	291.40 Å²
H-Bond Donors	8
H-Bond Acceptors	17
Rotatable Bonds	22
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.08
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

The IUPAC name of N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (CID 45272781) is N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

The canonical SMILES for N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@@H](F)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

The InChIKey is OEJPEODXVOZZRS-HKBQPEDESA-N. The full InChI is InChI=1S/C46H58FN17O8/c1-58(2)16-9-12-48-37(65)11-14-51-42(68)32-18-28(23-60(32)4)53-44(70)35-21-29(24-63(35)7)54-43(69)34-20-27(22-62(34)6)52-40(66)31(47)10-13-50-41(67)33-19-30(25-61(33)5)55-46(72)39-56-36(26-64(39)8)57-45(71)38-49-15-17-59(38)3/h15,17-26,31H,9-14,16H2,1-8H3,(H,48,65)(H,50,67)(H,51,68)(H,52,66)(H,53,70)(H,54,69)(H,55,72)(H,57,71)/t31-/m0/s1.

What are the key properties of N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

Where does this data come from?

All data for N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is sourced from PubChem (CID 45272781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).