(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10235454) has the molecular formula C49H87N13O14S and a molecular weight of 1114.38 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name	(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID	10235454
Molecular Formula	C49H87N13O14S
Molecular Weight	1114.38 g/mol
Exact Mass	1113.62
IUPAC Name	(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChI	InChI=1S/C49H87N13O14S/c1-9-27(8)39(61-45(71)35-14-12-18-62(35)48(74)32(20-25(4)5)57-40(66)28(51)19-24(2)3)47(73)60-38(26(6)7)46(72)56-31(21-37(53)65)43(69)54-29(13-10-11-17-50)41(67)55-30(15-16-36(52)64)42(68)58-33(22-63)44(70)59-34(23-77)49(75)76/h24-35,38-39,63,77H,9-23,50-51H2,1-8H3,(H2,52,64)(H2,53,65)(H,54,69)(H,55,67)(H,56,72)(H,57,66)(H,58,68)(H,59,70)(H,60,73)(H,61,71)(H,75,76)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1
InChIKey	LGUJGTZWHHCDKS-ODNRKPHTSA-N
XLogP	-3.75
TPSA	448.86 Å²
H-Bond Donors	15
H-Bond Acceptors	16
Rotatable Bonds	36
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.38
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 10235454) is (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is LGUJGTZWHHCDKS-ODNRKPHTSA-N. The full InChI is InChI=1S/C49H87N13O14S/c1-9-27(8)39(61-45(71)35-14-12-18-62(35)48(74)32(20-25(4)5)57-40(66)28(51)19-24(2)3)47(73)60-38(26(6)7)46(72)56-31(21-37(53)65)43(69)54-29(13-10-11-17-50)41(67)55-30(15-16-36(52)64)42(68)58-33(22-63)44(70)59-34(23-77)49(75)76/h24-35,38-39,63,77H,9-23,50-51H2,1-8H3,(H2,52,64)(H2,53,65)(H,54,69)(H,55,67)(H,56,72)(H,57,66)(H,58,68)(H,59,70)(H,60,73)(H,61,71)(H,75,76)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10235454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).