3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide

C43H68F2IN11O7 — CID 143526111

IUPAC3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide
SMILESCNC(COc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NF)C(N)=O)cc1)CN(N)Cc1cccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)N(F)I)C(N)=O)c1
InChIInChI=1S/C43H68F2IN11O7/c1-27(2)21-36(55-44)42(62)53-34(38(47)58)13-6-8-19-51-40(60)30-15-17-33(18-16-30)64-26-32(50-5)25-56(49)24-29-11-10-12-31(23-29)41(61)52-20-9-7-14-35(39(48)59)54-43(63)37(57(45)46)22-28(3)4/h10-12,15-18,23,27-28,32,34-37,50,55H,6-9,13-14,19-22,24-26,49H2,1-5H3,(H2,47,58)(H2,48,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)/t32?,34-,35-,36-,37-/m0/s1
InChIKeyYADGMGZNIMWNIJ-OINPDUSQSA-N
MW1015.99 g/mol
LogP2.61
Rot. Bonds32

About 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide

3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide (PubChem CID 143526111) has the molecular formula C43H68F2IN11O7 and a molecular weight of 1015.99 g/mol. Its IUPAC name is 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide.

Molecular Properties

Compound Name3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide
PubChem CID143526111
Molecular FormulaC43H68F2IN11O7
Molecular Weight1015.99 g/mol
Exact Mass1015.43
IUPAC Name3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide
SMILESCNC(COc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NF)C(N)=O)cc1)CN(N)Cc1cccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)N(F)I)C(N)=O)c1
InChIInChI=1S/C43H68F2IN11O7/c1-27(2)21-36(55-44)42(62)53-34(38(47)58)13-6-8-19-51-40(60)30-15-17-33(18-16-30)64-26-32(50-5)25-56(49)24-29-11-10-12-31(23-29)41(61)52-20-9-7-14-35(39(48)59)54-43(63)37(57(45)46)22-28(3)4/h10-12,15-18,23,27-28,32,34-37,50,55H,6-9,13-14,19-22,24-26,49H2,1-5H3,(H2,47,58)(H2,48,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)/t32?,34-,35-,36-,37-/m0/s1
InChIKeyYADGMGZNIMWNIJ-OINPDUSQSA-N
XLogP2.61
TPSA268.37 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.99
LogP ≤ 52.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide with MolForge

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Related Compounds

4-(2-methylpropoxy)-N-[8-[[4-(2-methylpropoxy)benzoyl]amino]octyl]benzamide
CID 17233376
N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782854
3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide
CID 172945945
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid
CID 11741296
4-(2-methylpropoxy)-N-[3-[[4-(2-methylpropoxy)benzoyl]amino]propyl]benzamide
CID 4938333
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;ethane;1-methoxypropane
CID 91472308
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
CID 90749527
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide
CID 90882710
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638
N-(3-hydroxypropyl)-4-(16-methylheptadecoxy)benzamide
CID 139715444
[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
CID 138591141

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide?
The IUPAC name of 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide (CID 143526111) is 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide.
What is the SMILES notation for 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide?
The canonical SMILES for 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide is CNC(COc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NF)C(N)=O)cc1)CN(N)Cc1cccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)N(F)I)C(N)=O)c1.
What is the InChIKey of 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide?
The InChIKey is YADGMGZNIMWNIJ-OINPDUSQSA-N. The full InChI is InChI=1S/C43H68F2IN11O7/c1-27(2)21-36(55-44)42(62)53-34(38(47)58)13-6-8-19-51-40(60)30-15-17-33(18-16-30)64-26-32(50-5)25-56(49)24-29-11-10-12-31(23-29)41(61)52-20-9-7-14-35(39(48)59)54-43(63)37(57(45)46)22-28(3)4/h10-12,15-18,23,27-28,32,34-37,50,55H,6-9,13-14,19-22,24-26,49H2,1-5H3,(H2,47,58)(H2,48,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)/t32?,34-,35-,36-,37-/m0/s1.
What are the key properties of 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide?
3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide has a molecular weight of 1015.99 g/mol, XLogP of 2.61, 32 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide is sourced from PubChem (CID 143526111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).