(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C47H74N10O13 — CID 25052716

IUPAC(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C47H74N10O13/c1-10-24(6)36(54-41(63)32(18-22(2)3)51-40(62)30(48)19-28-20-49-31-15-12-11-14-29(28)31)44(66)50-25(7)39(61)52-33(21-58)42(64)55-37(26(8)59)45(67)56-38(27(9)60)46(68)57-17-13-16-34(57)43(65)53-35(23(4)5)47(69)70/h11-12,14-15,20,22-27,30,32-38,49,58-60H,10,13,16-19,21,48H2,1-9H3,(H,50,66)(H,51,62)(H,52,61)(H,53,65)(H,54,63)(H,55,64)(H,56,67)(H,69,70)/t24-,25-,26+,27+,30-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyMXXLDFPWWVVKMT-VCQAHOCHSA-N
MW987.17 g/mol
LogP-1.97
Rot. Bonds26

About (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 25052716) has the molecular formula C47H74N10O13 and a molecular weight of 987.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID25052716
Molecular FormulaC47H74N10O13
Molecular Weight987.17 g/mol
Exact Mass986.54
IUPAC Name(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C47H74N10O13/c1-10-24(6)36(54-41(63)32(18-22(2)3)51-40(62)30(48)19-28-20-49-31-15-12-11-14-29(28)31)44(66)50-25(7)39(61)52-33(21-58)42(64)55-37(26(8)59)45(67)56-38(27(9)60)46(68)57-17-13-16-34(57)43(65)53-35(23(4)5)47(69)70/h11-12,14-15,20,22-27,30,32-38,49,58-60H,10,13,16-19,21,48H2,1-9H3,(H,50,66)(H,51,62)(H,52,61)(H,53,65)(H,54,63)(H,55,64)(H,56,67)(H,69,70)/t24-,25-,26+,27+,30-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyMXXLDFPWWVVKMT-VCQAHOCHSA-N
XLogP-1.97
TPSA363.81 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.17
LogP ≤ 5-1.97
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic 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)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134826697
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19945939
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 78225293
(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 175971618
(2S,3S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 10396257
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19946369
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 10260139
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[[(2R)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 175771221
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 45110259
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742898
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 19948018
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73335120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 25052716) is (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is MXXLDFPWWVVKMT-VCQAHOCHSA-N. The full InChI is InChI=1S/C47H74N10O13/c1-10-24(6)36(54-41(63)32(18-22(2)3)51-40(62)30(48)19-28-20-49-31-15-12-11-14-29(28)31)44(66)50-25(7)39(61)52-33(21-58)42(64)55-37(26(8)59)45(67)56-38(27(9)60)46(68)57-17-13-16-34(57)43(65)53-35(23(4)5)47(69)70/h11-12,14-15,20,22-27,30,32-38,49,58-60H,10,13,16-19,21,48H2,1-9H3,(H,50,66)(H,51,62)(H,52,61)(H,53,65)(H,54,63)(H,55,64)(H,56,67)(H,69,70)/t24-,25-,26+,27+,30-,32-,33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 987.17 g/mol, XLogP of -1.97, 26 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 25052716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).