(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C54H78N10O8 — CID 10931098

IUPAC(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C54H78N10O8/c1-5-35(4)47(52(69)61-43(29-38-21-13-8-14-22-38)50(67)62-46(34(2)3)54(71)72)63-48(65)42(28-37-19-11-7-12-20-37)57-32-40(27-36-17-9-6-10-18-36)59-49(66)44(30-39-31-55-33-58-39)60-51(68)45-24-16-26-64(45)53(70)41-23-15-25-56-41/h6-7,9-12,17-20,31,33-35,38,40-47,56-57H,5,8,13-16,21-30,32H2,1-4H3,(H,55,58)(H,59,66)(H,60,68)(H,61,69)(H,62,67)(H,63,65)(H,71,72)/t35-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyUBTGPGOCOVJAAP-JACCIYQHSA-N
MW995.28 g/mol
LogP3.32
Rot. Bonds26

About (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 10931098) has the molecular formula C54H78N10O8 and a molecular weight of 995.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID10931098
Molecular FormulaC54H78N10O8
Molecular Weight995.28 g/mol
Exact Mass994.60
IUPAC Name(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C54H78N10O8/c1-5-35(4)47(52(69)61-43(29-38-21-13-8-14-22-38)50(67)62-46(34(2)3)54(71)72)63-48(65)42(28-37-19-11-7-12-20-37)57-32-40(27-36-17-9-6-10-18-36)59-49(66)44(30-39-31-55-33-58-39)60-51(68)45-24-16-26-64(45)53(70)41-23-15-25-56-41/h6-7,9-12,17-20,31,33-35,38,40-47,56-57H,5,8,13-16,21-30,32H2,1-4H3,(H,55,58)(H,59,66)(H,60,68)(H,61,69)(H,62,67)(H,63,65)(H,71,72)/t35-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyUBTGPGOCOVJAAP-JACCIYQHSA-N
XLogP3.32
TPSA255.85 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.28
LogP ≤ 53.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 11714976
6-amino-2-[[3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-[[3-(1H-imidazol-5-yl)-2-[[2-[[1-[3-(1H-imidazol-5-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid
CID 23323289
(2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid
CID 56664640
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427222
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 172677508
2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 21155753
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427221
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297265
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 73351656
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 50902296
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 71509908
(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10078758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 10931098) is (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is UBTGPGOCOVJAAP-JACCIYQHSA-N. The full InChI is InChI=1S/C54H78N10O8/c1-5-35(4)47(52(69)61-43(29-38-21-13-8-14-22-38)50(67)62-46(34(2)3)54(71)72)63-48(65)42(28-37-19-11-7-12-20-37)57-32-40(27-36-17-9-6-10-18-36)59-49(66)44(30-39-31-55-33-58-39)60-51(68)45-24-16-26-64(45)53(70)41-23-15-25-56-41/h6-7,9-12,17-20,31,33-35,38,40-47,56-57H,5,8,13-16,21-30,32H2,1-4H3,(H,55,58)(H,59,66)(H,60,68)(H,61,69)(H,62,67)(H,63,65)(H,71,72)/t35-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 995.28 g/mol, XLogP of 3.32, 26 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10931098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).