(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide

C76H100N10O10 — CID 10606436

IUPAC(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C1CC1)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C76H100N10O10/c1-47(2)42-57(77)66(88)82-64(48(3)95-73(5,6)7)71(93)81-59(43-50-28-17-13-18-29-50)68(90)83-65(49(4)96-74(8,9)10)72(94)86-41-27-38-62(86)70(92)80-61(45-63(87)84-76(53-30-19-14-20-31-53,54-32-21-15-22-33-54)55-34-23-16-24-35-55)67(89)79-60(69(91)85-75(11,12)52-39-40-52)44-51-46-78-58-37-26-25-36-56(51)58/h13-26,28-37,46-49,52,57,59-62,64-65,78H,27,38-45,77H2,1-12H3,(H,79,89)(H,80,92)(H,81,93)(H,82,88)(H,83,90)(H,84,87)(H,85,91)/t48-,49-,57+,59+,60+,61+,62+,64+,65+/m1/s1
InChIKeyOHKJOUSBGTZTKV-LCECCTKASA-N
MW1313.70 g/mol
LogP7.95
Rot. Bonds30

About (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide

(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide (PubChem CID 10606436) has the molecular formula C76H100N10O10 and a molecular weight of 1313.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide
PubChem CID10606436
Molecular FormulaC76H100N10O10
Molecular Weight1313.70 g/mol
Exact Mass1312.76
IUPAC Name(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C1CC1)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C76H100N10O10/c1-47(2)42-57(77)66(88)82-64(48(3)95-73(5,6)7)71(93)81-59(43-50-28-17-13-18-29-50)68(90)83-65(49(4)96-74(8,9)10)72(94)86-41-27-38-62(86)70(92)80-61(45-63(87)84-76(53-30-19-14-20-31-53,54-32-21-15-22-33-54)55-34-23-16-24-35-55)67(89)79-60(69(91)85-75(11,12)52-39-40-52)44-51-46-78-58-37-26-25-36-56(51)58/h13-26,28-37,46-49,52,57,59-62,64-65,78H,27,38-45,77H2,1-12H3,(H,79,89)(H,80,92)(H,81,93)(H,82,88)(H,83,90)(H,84,87)(H,85,91)/t48-,49-,57+,59+,60+,61+,62+,64+,65+/m1/s1
InChIKeyOHKJOUSBGTZTKV-LCECCTKASA-N
XLogP7.95
TPSA284.28 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001313.70
LogP ≤ 57.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide with MolForge

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Related Compounds

3-amino-4-[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252366
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18300285
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25192434
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22659151
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10327546
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 175985456
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 70701322
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18300280
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18253503
4-amino-5-[[4-carboxy-1-[2-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19080702
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 15980047
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide (CID 10606436) is (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide is CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C1CC1)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide?
The InChIKey is OHKJOUSBGTZTKV-LCECCTKASA-N. The full InChI is InChI=1S/C76H100N10O10/c1-47(2)42-57(77)66(88)82-64(48(3)95-73(5,6)7)71(93)81-59(43-50-28-17-13-18-29-50)68(90)83-65(49(4)96-74(8,9)10)72(94)86-41-27-38-62(86)70(92)80-61(45-63(87)84-76(53-30-19-14-20-31-53,54-32-21-15-22-33-54)55-34-23-16-24-35-55)67(89)79-60(69(91)85-75(11,12)52-39-40-52)44-51-46-78-58-37-26-25-36-56(51)58/h13-26,28-37,46-49,52,57,59-62,64-65,78H,27,38-45,77H2,1-12H3,(H,79,89)(H,80,92)(H,81,93)(H,82,88)(H,83,90)(H,84,87)(H,85,91)/t48-,49-,57+,59+,60+,61+,62+,64+,65+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide?
(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide has a molecular weight of 1313.70 g/mol, XLogP of 7.95, 30 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(2-cyclopropylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-tritylbutanediamide is sourced from PubChem (CID 10606436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).