(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C48H83N15O11 — CID 154935040

IUPAC(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)CNC(=O)C[C@@H]1CCCCN1)C(C)O
InChIInChI=1S/C48H83N15O11/c1-5-53-48(74)41(29(4)64)63-45(71)35(17-21-52)59-44(70)34(16-20-51)60-46(72)36(23-28(2)3)61-47(73)37(24-30-11-7-6-8-12-30)62-43(69)33(15-19-50)58-40(67)27-56-42(68)32(14-18-49)57-39(66)26-55-38(65)25-31-13-9-10-22-54-31/h6-8,11-12,28-29,31-37,41,54,64H,5,9-10,13-27,49-52H2,1-4H3,(H,53,74)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,70)(H,60,72)(H,61,73)(H,62,69)(H,63,71)/t29?,31-,32-,33-,34-,35-,36-,37+,41?/m0/s1
InChIKeyBGIASRQDJMWRNX-LGOJSDNOSA-N
MW1046.29 g/mol
LogP-5.65
Rot. Bonds34

About (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 154935040) has the molecular formula C48H83N15O11 and a molecular weight of 1046.29 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID154935040
Molecular FormulaC48H83N15O11
Molecular Weight1046.29 g/mol
Exact Mass1045.64
IUPAC Name(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)CNC(=O)C[C@@H]1CCCCN1)C(C)O
InChIInChI=1S/C48H83N15O11/c1-5-53-48(74)41(29(4)64)63-45(71)35(17-21-52)59-44(70)34(16-20-51)60-46(72)36(23-28(2)3)61-47(73)37(24-30-11-7-6-8-12-30)62-43(69)33(15-19-50)58-40(67)27-56-42(68)32(14-18-49)57-39(66)26-55-38(65)25-31-13-9-10-22-54-31/h6-8,11-12,28-29,31-37,41,54,64H,5,9-10,13-27,49-52H2,1-4H3,(H,53,74)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,70)(H,60,72)(H,61,73)(H,62,69)(H,63,71)/t29?,31-,32-,33-,34-,35-,36-,37+,41?/m0/s1
InChIKeyBGIASRQDJMWRNX-LGOJSDNOSA-N
XLogP-5.65
TPSA427.34 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.29
LogP ≤ 5-5.65
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
CID 146199399
(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-(1-aminocyclohexyl)acetyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
CID 167133893
N-[4-amino-1-[[1-[[3-amino-1-[[2-[[4-amino-1-[[1-[[1-[[4-amino-1-[[4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide
CID 123259556
4-methyl-2-[[3-phenyl-2-[[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 22015287
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide
CID 167077339
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
CID 101078394
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175763033
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 10865879
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 134827182
(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175786802
(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
CID 11686788

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 154935040) is (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)CNC(=O)C[C@@H]1CCCCN1)C(C)O.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is BGIASRQDJMWRNX-LGOJSDNOSA-N. The full InChI is InChI=1S/C48H83N15O11/c1-5-53-48(74)41(29(4)64)63-45(71)35(17-21-52)59-44(70)34(16-20-51)60-46(72)36(23-28(2)3)61-47(73)37(24-30-11-7-6-8-12-30)62-43(69)33(15-19-50)58-40(67)27-56-42(68)32(14-18-49)57-39(66)26-55-38(65)25-31-13-9-10-22-54-31/h6-8,11-12,28-29,31-37,41,54,64H,5,9-10,13-27,49-52H2,1-4H3,(H,53,74)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,70)(H,60,72)(H,61,73)(H,62,69)(H,63,71)/t29?,31-,32-,33-,34-,35-,36-,37+,41?/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 1046.29 g/mol, XLogP of -5.65, 34 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 154935040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).