N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide

C33H38ClN9O5S — CID 10305606

IUPACN-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide
SMILESC/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(NC(=O)/C=C/c4ccc(S(=O)CCCl)cc4)n3C)cn2C)cn1C
InChIInChI=1S/C33H38ClN9O5S/c1-36-28(35)13-15-37-31(45)26-17-22(19-41(26)2)39-33(47)27-18-23(20-42(27)3)38-32(46)25-10-11-29(43(25)4)40-30(44)12-7-21-5-8-24(9-6-21)49(48)16-14-34/h5-12,17-20H,13-16H2,1-4H3,(H2,35,36)(H,37,45)(H,38,46)(H,39,47)(H,40,44)/b12-7+
InChIKeyNFIPSERTPWEVBM-KPKJPENVSA-N
MW708.25 g/mol
LogP3.31
Rot. Bonds14

About N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 10305606) has the molecular formula C33H38ClN9O5S and a molecular weight of 708.25 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID10305606
Molecular FormulaC33H38ClN9O5S
Molecular Weight708.25 g/mol
Exact Mass707.24
IUPAC NameN-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide
SMILESC/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(NC(=O)/C=C/c4ccc(S(=O)CCCl)cc4)n3C)cn2C)cn1C
InChIInChI=1S/C33H38ClN9O5S/c1-36-28(35)13-15-37-31(45)26-17-22(19-41(26)2)39-33(47)27-18-23(20-42(27)3)38-32(46)25-10-11-29(43(25)4)40-30(44)12-7-21-5-8-24(9-6-21)49(48)16-14-34/h5-12,17-20H,13-16H2,1-4H3,(H2,35,36)(H,37,45)(H,38,46)(H,39,47)(H,40,44)/b12-7+
InChIKeyNFIPSERTPWEVBM-KPKJPENVSA-N
XLogP3.31
TPSA186.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.25
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45264357
N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 10212196
4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide
CID 54307800
N-[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 54458673
4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 70120898
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide
CID 10723970
(E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid
CID 5471686
N-(4-amino-4-methyliminobutyl)-4-[[4-[(1,3-diamino-3-iminopropylidene)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 59891583
4-amino-N-[5-[[5-[2-(carbamoylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 142066067
[1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium
CID 163967599
N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide
CID 139911002
N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 170326114

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide (CID 10305606) is N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide is C/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(NC(=O)/C=C/c4ccc(S(=O)CCCl)cc4)n3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is NFIPSERTPWEVBM-KPKJPENVSA-N. The full InChI is InChI=1S/C33H38ClN9O5S/c1-36-28(35)13-15-37-31(45)26-17-22(19-41(26)2)39-33(47)27-18-23(20-42(27)3)38-32(46)25-10-11-29(43(25)4)40-30(44)12-7-21-5-8-24(9-6-21)49(48)16-14-34/h5-12,17-20H,13-16H2,1-4H3,(H2,35,36)(H,37,45)(H,38,46)(H,39,47)(H,40,44)/b12-7+.
What are the key properties of N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide?
N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 708.25 g/mol, XLogP of 3.31, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[(3-amino-3-methyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10305606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).