(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

C52H68N10O9 — CID 91867458

IUPAC(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C52H68N10O9/c1-29(2)44(52(71)57-31(4)48(67)62-45(32(5)63)46(54)65)61-49(68)41(16-10-11-23-53)58-51(70)43(26-37-28-56-40-15-9-8-14-39(37)40)60-50(69)42(25-33-18-21-38(64)22-19-33)59-47(66)30(3)55-27-34-17-20-35-12-6-7-13-36(35)24-34/h6-9,12-15,17-22,24,28-32,41-45,55-56,63-64H,10-11,16,23,25-27,53H2,1-5H3,(H2,54,65)(H,57,71)(H,58,70)(H,59,66)(H,60,69)(H,61,68)(H,62,67)/t30-,31-,32+,41-,42-,43+,44-,45-/m0/s1
InChIKeyCNHZCQXPLDLYRR-XCFOAALMSA-N
MW977.18 g/mol
LogP1.57
Rot. Bonds26

About (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 91867458) has the molecular formula C52H68N10O9 and a molecular weight of 977.18 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
PubChem CID91867458
Molecular FormulaC52H68N10O9
Molecular Weight977.18 g/mol
Exact Mass976.52
IUPAC Name(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C52H68N10O9/c1-29(2)44(52(71)57-31(4)48(67)62-45(32(5)63)46(54)65)61-49(68)41(16-10-11-23-53)58-51(70)43(26-37-28-56-40-15-9-8-14-39(37)40)60-50(69)42(25-33-18-21-38(64)22-19-33)59-47(66)30(3)55-27-34-17-20-35-12-6-7-13-36(35)24-34/h6-9,12-15,17-22,24,28-32,41-45,55-56,63-64H,10-11,16,23,25-27,53H2,1-5H3,(H2,54,65)(H,57,71)(H,58,70)(H,59,66)(H,60,69)(H,61,68)(H,62,67)/t30-,31-,32+,41-,42-,43+,44-,45-/m0/s1
InChIKeyCNHZCQXPLDLYRR-XCFOAALMSA-N
XLogP1.57
TPSA311.99 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.18
LogP ≤ 51.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide 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)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 56671675
6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 76516100
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 10285299
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 57339792
(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 175696000
6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride
CID 22237916
(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminooxyacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 170048879
2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 72978217
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide
CID 134146613
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949859
6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 77147260
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 125427538

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (CID 91867458) is (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
The InChIKey is CNHZCQXPLDLYRR-XCFOAALMSA-N. The full InChI is InChI=1S/C52H68N10O9/c1-29(2)44(52(71)57-31(4)48(67)62-45(32(5)63)46(54)65)61-49(68)41(16-10-11-23-53)58-51(70)43(26-37-28-56-40-15-9-8-14-39(37)40)60-50(69)42(25-33-18-21-38(64)22-19-33)59-47(66)30(3)55-27-34-17-20-35-12-6-7-13-36(35)24-34/h6-9,12-15,17-22,24,28-32,41-45,55-56,63-64H,10-11,16,23,25-27,53H2,1-5H3,(H2,54,65)(H,57,71)(H,58,70)(H,59,66)(H,60,69)(H,61,68)(H,62,67)/t30-,31-,32+,41-,42-,43+,44-,45-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 977.18 g/mol, XLogP of 1.57, 26 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(naphthalen-2-ylmethylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 91867458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).