(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

C52H91N15O12 — CID 167133893

IUPAC(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
SMILESCCNC(=O)[C@@H](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)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CC1(N)CCCCC1)C(C)O)C(C)O
InChIInChI=1S/C52H91N15O12/c1-7-58-50(78)41(31(5)68)67-47(75)37(19-25-56)61-45(73)36(18-24-55)62-48(76)38(26-29(2)3)64-49(77)39(27-33-14-10-8-11-15-33)65-46(74)35(17-23-54)60-43(71)30(4)59-44(72)34(16-22-53)63-51(79)42(32(6)69)66-40(70)28-52(57)20-12-9-13-21-52/h8,10-11,14-15,29-32,34-39,41-42,68-69H,7,9,12-13,16-28,53-57H2,1-6H3,(H,58,78)(H,59,72)(H,60,71)(H,61,73)(H,62,76)(H,63,79)(H,64,77)(H,65,74)(H,66,70)(H,67,75)/t30-,31?,32?,34-,35-,36-,37-,38-,39+,41-,42-/m0/s1
InChIKeyJTDFHSGKKZTJKG-ZJFGPFNYSA-N
MW1118.39 g/mol
LogP-5.00
Rot. Bonds35

About (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

(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 (PubChem CID 167133893) has the molecular formula C52H91N15O12 and a molecular weight of 1118.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167133893
Molecular FormulaC52H91N15O12
Molecular Weight1118.39 g/mol
Exact Mass1117.70
IUPAC Name(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
SMILESCCNC(=O)[C@@H](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)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CC1(N)CCCCC1)C(C)O)C(C)O
InChIInChI=1S/C52H91N15O12/c1-7-58-50(78)41(31(5)68)67-47(75)37(19-25-56)61-45(73)36(18-24-55)62-48(76)38(26-29(2)3)64-49(77)39(27-33-14-10-8-11-15-33)65-46(74)35(17-23-54)60-43(71)30(4)59-44(72)34(16-22-53)63-51(79)42(32(6)69)66-40(70)28-52(57)20-12-9-13-21-52/h8,10-11,14-15,29-32,34-39,41-42,68-69H,7,9,12-13,16-28,53-57H2,1-6H3,(H,58,78)(H,59,72)(H,60,71)(H,61,73)(H,62,76)(H,63,79)(H,64,77)(H,65,74)(H,66,70)(H,67,75)/t30-,31?,32?,34-,35-,36-,37-,38-,39+,41-,42-/m0/s1
InChIKeyJTDFHSGKKZTJKG-ZJFGPFNYSA-N
XLogP-5.00
TPSA461.56 Ų
H-Bond Donors17
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.39
LogP ≤ 5-5.00
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1017

Analyze (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 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)-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
(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
(3S)-3-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10795934
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175948141
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-6-amino-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
CID 127034815
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 73346920
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 101374486
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 56671708
2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18421225
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 10306785
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 162996204
2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22311577

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)[C@@H](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)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CC1(N)CCCCC1)C(C)O)C(C)O.
What is the InChIKey of (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?
The InChIKey is JTDFHSGKKZTJKG-ZJFGPFNYSA-N. The full InChI is InChI=1S/C52H91N15O12/c1-7-58-50(78)41(31(5)68)67-47(75)37(19-25-56)61-45(73)36(18-24-55)62-48(76)38(26-29(2)3)64-49(77)39(27-33-14-10-8-11-15-33)65-46(74)35(17-23-54)60-43(71)30(4)59-44(72)34(16-22-53)63-51(79)42(32(6)69)66-40(70)28-52(57)20-12-9-13-21-52/h8,10-11,14-15,29-32,34-39,41-42,68-69H,7,9,12-13,16-28,53-57H2,1-6H3,(H,58,78)(H,59,72)(H,60,71)(H,61,73)(H,62,76)(H,63,79)(H,64,77)(H,65,74)(H,66,70)(H,67,75)/t30-,31?,32?,34-,35-,36-,37-,38-,39+,41-,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1118.39 g/mol, XLogP of -5.00, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167133893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).