(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 44544763) has the molecular formula C51H84N12O15S and a molecular weight of 1137.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
PubChem CID	44544763
Molecular Formula	C51H84N12O15S
Molecular Weight	1137.37 g/mol
Exact Mass	1136.59
IUPAC Name	(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
SMILES	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI	InChI=1S/C51H84N12O15S/c1-26(2)23-37(51(77)78)61-46(72)33(11-9-10-21-52)57-47(73)35(20-22-79-8)59-50(76)42(28(5)6)63-43(69)29(7)56-49(75)41(27(3)4)62-39(66)25-55-45(71)34(17-19-40(67)68)58-48(74)36(24-30-12-14-31(64)15-13-30)60-44(70)32(53)16-18-38(54)65/h12-15,26-29,32-37,41-42,64H,9-11,16-25,52-53H2,1-8H3,(H2,54,65)(H,55,71)(H,56,75)(H,57,73)(H,58,74)(H,59,76)(H,60,70)(H,61,72)(H,62,66)(H,63,69)(H,67,68)(H,77,78)/t29-,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1
InChIKey	XUMJIHYSWJKHRI-ALALDYDRSA-N
XLogP	-2.27
TPSA	451.86 Å²
H-Bond Donors	15
H-Bond Acceptors	16
Rotatable Bonds	38
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.37
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 44544763) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is XUMJIHYSWJKHRI-ALALDYDRSA-N. The full InChI is InChI=1S/C51H84N12O15S/c1-26(2)23-37(51(77)78)61-46(72)33(11-9-10-21-52)57-47(73)35(20-22-79-8)59-50(76)42(28(5)6)63-43(69)29(7)56-49(75)41(27(3)4)62-39(66)25-55-45(71)34(17-19-40(67)68)58-48(74)36(24-30-12-14-31(64)15-13-30)60-44(70)32(53)16-18-38(54)65/h12-15,26-29,32-37,41-42,64H,9-11,16-25,52-53H2,1-8H3,(H2,54,65)(H,55,71)(H,56,75)(H,57,73)(H,58,74)(H,59,76)(H,60,70)(H,61,72)(H,62,66)(H,63,69)(H,67,68)(H,77,78)/t29-,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 44544763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).