4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C26H38BrN5O5 — CID 159398624

IUPAC4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C26H38BrN5O5/c1-4-21(34)17(6-5-11-30-26(28)29)12-22(35)20-13-19(33)14-32(20)25(37)23(15(2)3)31-24(36)16-7-9-18(27)10-8-16/h7-10,15,17,19-20,23,33H,4-6,11-14H2,1-3H3,(H,31,36)(H4,28,29,30)/t17-,19-,20+,23+/m1/s1
InChIKeySWHNPNUMMZYNCM-DBBLALLESA-N
MW580.52 g/mol
LogP1.77
Rot. Bonds13

About 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 159398624) has the molecular formula C26H38BrN5O5 and a molecular weight of 580.52 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID159398624
Molecular FormulaC26H38BrN5O5
Molecular Weight580.52 g/mol
Exact Mass579.21
IUPAC Name4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C26H38BrN5O5/c1-4-21(34)17(6-5-11-30-26(28)29)12-22(35)20-13-19(33)14-32(20)25(37)23(15(2)3)31-24(36)16-7-9-18(27)10-8-16/h7-10,15,17,19-20,23,33H,4-6,11-14H2,1-3H3,(H,31,36)(H4,28,29,30)/t17-,19-,20+,23+/m1/s1
InChIKeySWHNPNUMMZYNCM-DBBLALLESA-N
XLogP1.77
TPSA168.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.52
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 126679722
1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 158843890
2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
CID 160900760
4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 158887395
4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 158121165
(2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 155418297
(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 126679954
(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 154984749
2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
CID 157482634
(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 135315127
(2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 155408132
benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157080299

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 159398624) is 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SWHNPNUMMZYNCM-DBBLALLESA-N. The full InChI is InChI=1S/C26H38BrN5O5/c1-4-21(34)17(6-5-11-30-26(28)29)12-22(35)20-13-19(33)14-32(20)25(37)23(15(2)3)31-24(36)16-7-9-18(27)10-8-16/h7-10,15,17,19-20,23,33H,4-6,11-14H2,1-3H3,(H,31,36)(H4,28,29,30)/t17-,19-,20+,23+/m1/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 580.52 g/mol, XLogP of 1.77, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 159398624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).