(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 101385269) has the molecular formula C57H85N15O16S and a molecular weight of 1268.46 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
PubChem CID	101385269
Molecular Formula	C57H85N15O16S
Molecular Weight	1268.46 g/mol
Exact Mass	1267.60
IUPAC Name	(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
SMILES	CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChI	InChI=1S/C57H85N15O16S/c1-28(2)19-38(68-54(84)42(26-73)70-51(81)39(65-45(76)23-59)20-32-14-16-34(74)17-15-32)50(80)62-25-46(77)66-41(22-44(60)75)52(82)69-40(21-33-24-61-36-12-8-7-11-35(33)36)53(83)72-47(29(3)4)56(86)71-43(27-89)55(85)64-30(5)48(78)63-31(6)49(79)67-37(57(87)88)13-9-10-18-58/h7-8,11-12,14-17,24,28-31,37-43,47,61,73-74,89H,9-10,13,18-23,25-27,58-59H2,1-6H3,(H2,60,75)(H,62,80)(H,63,78)(H,64,85)(H,65,76)(H,66,77)(H,67,79)(H,68,84)(H,69,82)(H,70,81)(H,71,86)(H,72,83)(H,87,88)/t30-,31-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
InChIKey	AGSKATCILKKQDZ-ZDCJSFAESA-N
XLogP	-4.67
TPSA	508.78 Å²
H-Bond Donors	19
H-Bond Acceptors	18
Rotatable Bonds	38
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.46
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid (CID 101385269) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is AGSKATCILKKQDZ-ZDCJSFAESA-N. The full InChI is InChI=1S/C57H85N15O16S/c1-28(2)19-38(68-54(84)42(26-73)70-51(81)39(65-45(76)23-59)20-32-14-16-34(74)17-15-32)50(80)62-25-46(77)66-41(22-44(60)75)52(82)69-40(21-33-24-61-36-12-8-7-11-35(33)36)53(83)72-47(29(3)4)56(86)71-43(27-89)55(85)64-30(5)48(78)63-31(6)49(79)67-37(57(87)88)13-9-10-18-58/h7-8,11-12,14-17,24,28-31,37-43,47,61,73-74,89H,9-10,13,18-23,25-27,58-59H2,1-6H3,(H2,60,75)(H,62,80)(H,63,78)(H,64,85)(H,65,76)(H,66,77)(H,67,79)(H,68,84)(H,69,82)(H,70,81)(H,71,86)(H,72,83)(H,87,88)/t30-,31-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid?

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 101385269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).