(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid

C63H80N10O15 — CID 163919918

IUPAC(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C63H80N10O15/c1-36(2)27-48(69-55(79)43(28-38-13-6-4-7-14-38)32-53(77)45(64)29-40-20-22-44(76)23-21-40)62(86)72-26-12-19-51(72)59(83)70-49(34-74)58(82)67-46(24-25-54(65)78)56(80)68-47(30-39-15-8-5-9-16-39)57(81)66-37(3)61(85)73-33-42-18-11-10-17-41(42)31-52(73)60(84)71-50(35-75)63(87)88/h4-11,13-18,20-23,36-37,43,45-52,74-76H,12,19,24-35,64H2,1-3H3,(H2,65,78)(H,66,81)(H,67,82)(H,68,80)(H,69,79)(H,70,83)(H,71,84)(H,87,88)/t37-,43-,45-,46+,47+,48+,49-,50+,51+,52+/m1/s1
InChIKeyQZNUXJSELVXHQA-DHVYAGAQSA-N
MW1217.39 g/mol
LogP-0.42
Rot. Bonds31

About (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 163919918) has the molecular formula C63H80N10O15 and a molecular weight of 1217.39 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID163919918
Molecular FormulaC63H80N10O15
Molecular Weight1217.39 g/mol
Exact Mass1216.58
IUPAC Name(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C63H80N10O15/c1-36(2)27-48(69-55(79)43(28-38-13-6-4-7-14-38)32-53(77)45(64)29-40-20-22-44(76)23-21-40)62(86)72-26-12-19-51(72)59(83)70-49(34-74)58(82)67-46(24-25-54(65)78)56(80)68-47(30-39-15-8-5-9-16-39)57(81)66-37(3)61(85)73-33-42-18-11-10-17-41(42)31-52(73)60(84)71-50(35-75)63(87)88/h4-11,13-18,20-23,36-37,43,45-52,74-76H,12,19,24-35,64H2,1-3H3,(H2,65,78)(H,66,81)(H,67,82)(H,68,80)(H,69,79)(H,70,83)(H,71,84)(H,87,88)/t37-,43-,45-,46+,47+,48+,49-,50+,51+,52+/m1/s1
InChIKeyQZNUXJSELVXHQA-DHVYAGAQSA-N
XLogP-0.42
TPSA399.39 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 54575493
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 11480243
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954270
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 134827647
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 46223030
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 10148326
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 10210596
(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 11216833
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 10191707
(3S)-3-amino-4-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid;hydrochloride
CID 131698155
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 44511458
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 25256259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid (CID 163919918) is (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QZNUXJSELVXHQA-DHVYAGAQSA-N. The full InChI is InChI=1S/C63H80N10O15/c1-36(2)27-48(69-55(79)43(28-38-13-6-4-7-14-38)32-53(77)45(64)29-40-20-22-44(76)23-21-40)62(86)72-26-12-19-51(72)59(83)70-49(34-74)58(82)67-46(24-25-54(65)78)56(80)68-47(30-39-15-8-5-9-16-39)57(81)66-37(3)61(85)73-33-42-18-11-10-17-41(42)31-52(73)60(84)71-50(35-75)63(87)88/h4-11,13-18,20-23,36-37,43,45-52,74-76H,12,19,24-35,64H2,1-3H3,(H2,65,78)(H,66,81)(H,67,82)(H,68,80)(H,69,79)(H,70,83)(H,71,84)(H,87,88)/t37-,43-,45-,46+,47+,48+,49-,50+,51+,52+/m1/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1217.39 g/mol, XLogP of -0.42, 31 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R,5R)-5-amino-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 163919918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).