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

C60H91N11O11 — CID 58060914

IUPACcis-(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
SMILESCC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C60H91N11O11/c1-36(72)64-45-18-6-2-14-41(45)54(76)68-49(22-10-12-32-61)58(80)66-47-20-8-5-17-44(47)57(79)71-52(35-38-26-30-40(74)31-27-38)60(82)67-48-21-9-3-15-42(48)55(77)69-50(23-11-13-33-62)59(81)65-46-19-7-4-16-43(46)56(78)70-51(53(63)75)34-37-24-28-39(73)29-25-37/h24-31,41-52,73-74H,2-23,32-35,61-62H2,1H3,(H2,63,75)(H,64,72)(H,65,81)(H,66,80)(H,67,82)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t41-,42-,43-,44-,45+,46?,47?,48?,49+,50+,51+,52+/m0/s1
InChIKeyIUBYFFFBGVPWED-WBUBRLRUSA-N
MW1142.45 g/mol
LogP2.29
Rot. Bonds28

About 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

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 (PubChem CID 58060914) has the molecular formula C60H91N11O11 and a molecular weight of 1142.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID58060914
Molecular FormulaC60H91N11O11
Molecular Weight1142.45 g/mol
Exact Mass1141.69
IUPAC Namecis-(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
SMILESCC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C60H91N11O11/c1-36(72)64-45-18-6-2-14-41(45)54(76)68-49(22-10-12-32-61)58(80)66-47-20-8-5-17-44(47)57(79)71-52(35-38-26-30-40(74)31-27-38)60(82)67-48-21-9-3-15-42(48)55(77)69-50(23-11-13-33-62)59(81)65-46-19-7-4-16-43(46)56(78)70-51(53(63)75)34-37-24-28-39(73)29-25-37/h24-31,41-52,73-74H,2-23,32-35,61-62H2,1H3,(H2,63,75)(H,64,72)(H,65,81)(H,66,80)(H,67,82)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t41-,42-,43-,44-,45+,46?,47?,48?,49+,50+,51+,52+/m0/s1
InChIKeyIUBYFFFBGVPWED-WBUBRLRUSA-N
XLogP2.29
TPSA368.39 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.45
LogP ≤ 52.29
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid
CID 59600020
(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
(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
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
cis-(1R,2S)-N-[(2S)-1-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 53320159
cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 51350681
2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
CID 59600017
cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 24906019
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215
1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azetidine-2-carboxamide
CID 123687157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NC1CCCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of 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?
The InChIKey is IUBYFFFBGVPWED-WBUBRLRUSA-N. The full InChI is InChI=1S/C60H91N11O11/c1-36(72)64-45-18-6-2-14-41(45)54(76)68-49(22-10-12-32-61)58(80)66-47-20-8-5-17-44(47)57(79)71-52(35-38-26-30-40(74)31-27-38)60(82)67-48-21-9-3-15-42(48)55(77)69-50(23-11-13-33-62)59(81)65-46-19-7-4-16-43(46)56(78)70-51(53(63)75)34-37-24-28-39(73)29-25-37/h24-31,41-52,73-74H,2-23,32-35,61-62H2,1H3,(H2,63,75)(H,64,72)(H,65,81)(H,66,80)(H,67,82)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t41-,42-,43-,44-,45+,46?,47?,48?,49+,50+,51+,52+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1142.45 g/mol, XLogP of 2.29, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58060914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).