[6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium

C57H88N8O9PS+ — CID 165140835

IUPAC[6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium
SMILESCC[C@H](C)[C@H](NC(=O)CCCCC[NH+](C)Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC2CCCP2)C(C)C)cc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C57H87N8O9PS/c1-12-37(6)51(62-48(67)22-17-14-18-28-64(10)33-42-24-26-43(27-25-42)59-52(68)39(8)58-54(70)50(36(4)5)63-49-23-19-29-75-49)56(71)65(11)46(35(2)3)32-47(74-40(9)66)55-61-45(34-76-55)53(69)60-44(30-38(7)57(72)73)31-41-20-15-13-16-21-41/h13,15-16,20-21,24-27,34-39,44,46-47,49-51,63,75H,12,14,17-19,22-23,28-33H2,1-11H3,(H,58,70)(H,59,68)(H,60,69)(H,62,67)(H,72,73)/p+1/t37-,38-,39-,44+,46+,47+,49?,50-,51-/m0/s1
InChIKeyGSOUELQSRIWFLR-JKCJPEGESA-O
MW1092.42 g/mol
LogP6.73
Rot. Bonds32

About [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium

[6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium (PubChem CID 165140835) has the molecular formula C57H88N8O9PS+ and a molecular weight of 1092.42 g/mol. Its IUPAC name is [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium.

Molecular Properties

Compound Name[6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium
PubChem CID165140835
Molecular FormulaC57H88N8O9PS+
Molecular Weight1092.42 g/mol
Exact Mass1091.61
IUPAC Name[6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium
SMILESCC[C@H](C)[C@H](NC(=O)CCCCC[NH+](C)Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC2CCCP2)C(C)C)cc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C57H87N8O9PS/c1-12-37(6)51(62-48(67)22-17-14-18-28-64(10)33-42-24-26-43(27-25-42)59-52(68)39(8)58-54(70)50(36(4)5)63-49-23-19-29-75-49)56(71)65(11)46(35(2)3)32-47(74-40(9)66)55-61-45(34-76-55)53(69)60-44(30-38(7)57(72)73)31-41-20-15-13-16-21-41/h13,15-16,20-21,24-27,34-39,44,46-47,49-51,63,75H,12,14,17-19,22-23,28-33H2,1-11H3,(H,58,70)(H,59,68)(H,60,69)(H,62,67)(H,72,73)/p+1/t37-,38-,39-,44+,46+,47+,49?,50-,51-/m0/s1
InChIKeyGSOUELQSRIWFLR-JKCJPEGESA-O
XLogP6.73
TPSA229.67 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001092.42
LogP ≤ 56.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium with MolForge

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Related Compounds

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-1-methylpiperidin-1-ium-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949547
4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid
CID 137361056
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343480
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134540309
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid
CID 155376003
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360357
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134133046
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 122521443

Frequently Asked Questions

What is the IUPAC name of [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium?
The IUPAC name of [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium (CID 165140835) is [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium.
What is the SMILES notation for [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium?
The canonical SMILES for [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium is CC[C@H](C)[C@H](NC(=O)CCCCC[NH+](C)Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC2CCCP2)C(C)C)cc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium?
The InChIKey is GSOUELQSRIWFLR-JKCJPEGESA-O. The full InChI is InChI=1S/C57H87N8O9PS/c1-12-37(6)51(62-48(67)22-17-14-18-28-64(10)33-42-24-26-43(27-25-42)59-52(68)39(8)58-54(70)50(36(4)5)63-49-23-19-29-75-49)56(71)65(11)46(35(2)3)32-47(74-40(9)66)55-61-45(34-76-55)53(69)60-44(30-38(7)57(72)73)31-41-20-15-13-16-21-41/h13,15-16,20-21,24-27,34-39,44,46-47,49-51,63,75H,12,14,17-19,22-23,28-33H2,1-11H3,(H,58,70)(H,59,68)(H,60,69)(H,62,67)(H,72,73)/p+1/t37-,38-,39-,44+,46+,47+,49?,50-,51-/m0/s1.
What are the key properties of [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium?
[6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium has a molecular weight of 1092.42 g/mol, XLogP of 6.73, 32 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]-methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phospholan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl]azanium is sourced from PubChem (CID 165140835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).