(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11251655) has the molecular formula C42H66N12O14 and a molecular weight of 963.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID	11251655
Molecular Formula	C42H66N12O14
Molecular Weight	963.06 g/mol
Exact Mass	962.48
IUPAC Name	(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI	InChI=1S/C42H66N12O14/c1-4-21(2)34(41(66)51-28(18-32(46)58)39(64)52-29(42(67)68)16-23-10-12-24(56)13-11-23)53-37(62)26(8-5-6-14-43)49-35(60)22(3)48-38(63)27(17-31(45)57)50-40(65)30-9-7-15-54(30)33(59)19-47-36(61)25(44)20-55/h10-13,21-22,25-30,34,55-56H,4-9,14-20,43-44H2,1-3H3,(H2,45,57)(H2,46,58)(H,47,61)(H,48,63)(H,49,60)(H,50,65)(H,51,66)(H,52,64)(H,53,62)(H,67,68)/t21-,22-,25-,26-,27-,28-,29-,30-,34-/m0/s1
InChIKey	CSNYFXOVJMIIDT-YJBCRMQUSA-N
XLogP	-5.70
TPSA	439.99 Å²
H-Bond Donors	14
H-Bond Acceptors	15
Rotatable Bonds	29
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.06
LogP ≤ 5	-5.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 11251655) is (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is CSNYFXOVJMIIDT-YJBCRMQUSA-N. The full InChI is InChI=1S/C42H66N12O14/c1-4-21(2)34(41(66)51-28(18-32(46)58)39(64)52-29(42(67)68)16-23-10-12-24(56)13-11-23)53-37(62)26(8-5-6-14-43)49-35(60)22(3)48-38(63)27(17-31(45)57)50-40(65)30-9-7-15-54(30)33(59)19-47-36(61)25(44)20-55/h10-13,21-22,25-30,34,55-56H,4-9,14-20,43-44H2,1-3H3,(H2,45,57)(H2,46,58)(H,47,61)(H,48,63)(H,49,60)(H,50,65)(H,51,66)(H,52,64)(H,53,62)(H,67,68)/t21-,22-,25-,26-,27-,28-,29-,30-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11251655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).