N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C22H22Br4N10O2 — CID 11411715

IUPACN-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc([C@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C22H22Br4N10O2/c23-10-6-13(32-17(10)25)19(37)29-4-1-2-12-16(36-22(28)34-12)9(15-8-31-21(27)35-15)3-5-30-20(38)14-7-11(24)18(26)33-14/h1-2,6-9,32-33H,3-5H2,(H,29,37)(H,30,38)(H3,27,31,35)(H3,28,34,36)/b2-1+/t9-/m0/s1
InChIKeyQLDOUIZDLPGMQO-VWCDRPFISA-N
MW778.10 g/mol
LogP4.40
Rot. Bonds10

About N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 11411715) has the molecular formula C22H22Br4N10O2 and a molecular weight of 778.10 g/mol. Its IUPAC name is N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID11411715
Molecular FormulaC22H22Br4N10O2
Molecular Weight778.10 g/mol
Exact Mass773.87
IUPAC NameN-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc([C@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C22H22Br4N10O2/c23-10-6-13(32-17(10)25)19(37)29-4-1-2-12-16(36-22(28)34-12)9(15-8-31-21(27)35-15)3-5-30-20(38)14-7-11(24)18(26)33-14/h1-2,6-9,32-33H,3-5H2,(H,29,37)(H,30,38)(H3,27,31,35)(H3,28,34,36)/b2-1+/t9-/m0/s1
InChIKeyQLDOUIZDLPGMQO-VWCDRPFISA-N
XLogP4.40
TPSA199.18 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.10
LogP ≤ 54.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 11411715) is N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is Nc1ncc([C@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1.
What is the InChIKey of N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is QLDOUIZDLPGMQO-VWCDRPFISA-N. The full InChI is InChI=1S/C22H22Br4N10O2/c23-10-6-13(32-17(10)25)19(37)29-4-1-2-12-16(36-22(28)34-12)9(15-8-31-21(27)35-15)3-5-30-20(38)14-7-11(24)18(26)33-14/h1-2,6-9,32-33H,3-5H2,(H,29,37)(H,30,38)(H3,27,31,35)(H3,28,34,36)/b2-1+/t9-/m0/s1.
What are the key properties of N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 778.10 g/mol, XLogP of 4.40, 10 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[2-amino-4-[(E)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11411715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).