(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid

C69H113N13O12 — CID 25028365

IUPAC(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C69H113N13O12/c70-38-16-13-31-57(80-63(87)44-19-1-7-25-51(44)74-60(84)47-22-4-10-28-54(47)77-66(90)50(73)41-42-34-36-43(83)37-35-42)67(91)78-55-29-11-5-23-48(55)61(85)75-52-26-8-2-20-45(52)64(88)81-58(32-14-17-39-71)68(92)79-56-30-12-6-24-49(56)62(86)76-53-27-9-3-21-46(53)65(89)82-59(69(93)94)33-15-18-40-72/h34-37,44-59,83H,1-33,38-41,70-73H2,(H,74,84)(H,75,85)(H,76,86)(H,77,90)(H,78,91)(H,79,92)(H,80,87)(H,81,88)(H,82,89)(H,93,94)/t44?,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57-,58-,59-/m0/s1
InChIKeyJQPDLJSLMJHAKX-MZCYLCNBSA-N
MW1316.74 g/mol
LogP3.24
Rot. Bonds33

About (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 25028365) has the molecular formula C69H113N13O12 and a molecular weight of 1316.74 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID25028365
Molecular FormulaC69H113N13O12
Molecular Weight1316.74 g/mol
Exact Mass1315.86
IUPAC Name(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C69H113N13O12/c70-38-16-13-31-57(80-63(87)44-19-1-7-25-51(44)74-60(84)47-22-4-10-28-54(47)77-66(90)50(73)41-42-34-36-43(83)37-35-42)67(91)78-55-29-11-5-23-48(55)61(85)75-52-26-8-2-20-45(52)64(88)81-58(32-14-17-39-71)68(92)79-56-30-12-6-24-49(56)62(86)76-53-27-9-3-21-46(53)65(89)82-59(69(93)94)33-15-18-40-72/h34-37,44-59,83H,1-33,38-41,70-73H2,(H,74,84)(H,75,85)(H,76,86)(H,77,90)(H,78,91)(H,79,92)(H,80,87)(H,81,88)(H,82,89)(H,93,94)/t44?,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57-,58-,59-/m0/s1
InChIKeyJQPDLJSLMJHAKX-MZCYLCNBSA-N
XLogP3.24
TPSA423.51 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.74
LogP ≤ 53.24
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 25027929
cis-(1S,2R)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-[[(2S)-2-[[(2R)-6-amino-1-[[(2S)-2-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide
CID 58060914
(1S)-2-acetamido-N-[(2R)-6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;(1S)-2-acetamido-N-[6-amino-1-[[(2S)-2-[[1-[[(2S)-2-[[6-amino-1-[[(2S)-2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxohexan-2-yl]cyclohexane-1-carboxamide;methane
CID 158930383
2-acetamido-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxoheptan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxohexan-2-yl]cyclopentane-1-carboxamide
CID 138726435
trans-(1S,2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 24906157
6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 19954446
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19952114
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 11937738
6-amino-2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19951037
6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid
CID 19950246
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954668

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid (CID 25028365) is (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)C1CCCCC1NC(=O)C1CCCCC1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is JQPDLJSLMJHAKX-MZCYLCNBSA-N. The full InChI is InChI=1S/C69H113N13O12/c70-38-16-13-31-57(80-63(87)44-19-1-7-25-51(44)74-60(84)47-22-4-10-28-54(47)77-66(90)50(73)41-42-34-36-43(83)37-35-42)67(91)78-55-29-11-5-23-48(55)61(85)75-52-26-8-2-20-45(52)64(88)81-58(32-14-17-39-71)68(92)79-56-30-12-6-24-49(56)62(86)76-53-27-9-3-21-46(53)65(89)82-59(69(93)94)33-15-18-40-72/h34-37,44-59,83H,1-33,38-41,70-73H2,(H,74,84)(H,75,85)(H,76,86)(H,77,90)(H,78,91)(H,79,92)(H,80,87)(H,81,88)(H,82,89)(H,93,94)/t44?,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57-,58-,59-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 1316.74 g/mol, XLogP of 3.24, 33 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 25028365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).