(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide

C61H83N11O10 — CID 71624288

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O
InChIInChI=1S/C61H83N11O10/c1-38(2)52(58(80)66-48(54(63)76)27-28-50(74)64-37-51(75)72(44-21-15-10-16-22-44)45-30-33-71(34-31-45)32-29-41-17-11-8-12-18-41)68-59(81)53(39(3)4)69-60(82)61(6,7)70-57(79)49(36-42-19-13-9-14-20-42)67-55(77)40(5)65-56(78)47(62)35-43-23-25-46(73)26-24-43/h8-26,38-40,45,47-49,52-53,73H,27-37,62H2,1-7H3,(H2,63,76)(H,64,74)(H,65,78)(H,66,80)(H,67,77)(H,68,81)(H,69,82)(H,70,79)/t40-,47+,48+,49+,52+,53+/m1/s1
InChIKeyOOOQPXIKDXSCRA-BVWCKYCNSA-N
MW1130.40 g/mol
LogP2.28
Rot. Bonds29

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide (PubChem CID 71624288) has the molecular formula C61H83N11O10 and a molecular weight of 1130.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide
PubChem CID71624288
Molecular FormulaC61H83N11O10
Molecular Weight1130.40 g/mol
Exact Mass1129.63
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O
InChIInChI=1S/C61H83N11O10/c1-38(2)52(58(80)66-48(54(63)76)27-28-50(74)64-37-51(75)72(44-21-15-10-16-22-44)45-30-33-71(34-31-45)32-29-41-17-11-8-12-18-41)68-59(81)53(39(3)4)69-60(82)61(6,7)70-57(79)49(36-42-19-13-9-14-20-42)67-55(77)40(5)65-56(78)47(62)35-43-23-25-46(73)26-24-43/h8-26,38-40,45,47-49,52-53,73H,27-37,62H2,1-7H3,(H2,63,76)(H,64,74)(H,65,78)(H,66,80)(H,67,77)(H,68,81)(H,69,82)(H,70,79)/t40-,47+,48+,49+,52+,53+/m1/s1
InChIKeyOOOQPXIKDXSCRA-BVWCKYCNSA-N
XLogP2.28
TPSA316.59 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.40
LogP ≤ 52.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide (CID 71624288) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide?
The InChIKey is OOOQPXIKDXSCRA-BVWCKYCNSA-N. The full InChI is InChI=1S/C61H83N11O10/c1-38(2)52(58(80)66-48(54(63)76)27-28-50(74)64-37-51(75)72(44-21-15-10-16-22-44)45-30-33-71(34-31-45)32-29-41-17-11-8-12-18-41)68-59(81)53(39(3)4)69-60(82)61(6,7)70-57(79)49(36-42-19-13-9-14-20-42)67-55(77)40(5)65-56(78)47(62)35-43-23-25-46(73)26-24-43/h8-26,38-40,45,47-49,52-53,73H,27-37,62H2,1-7H3,(H2,63,76)(H,64,74)(H,65,78)(H,66,80)(H,67,77)(H,68,81)(H,69,82)(H,70,79)/t40-,47+,48+,49+,52+,53+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide has a molecular weight of 1130.40 g/mol, XLogP of 2.28, 29 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide is sourced from PubChem (CID 71624288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).