(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C60H102N14O21 — CID 21126396

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 21126396) has the molecular formula C60H102N14O21 and a molecular weight of 1355.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 21126396
• Molecular Formula: C60H102N14O21
• Molecular Weight: 1355.55 g/mol
• Exact Mass: 1354.73
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)O)C(C)C)C(C)O
• InChI: InChI=1S/C60H102N14O21/c1-28(2)25-38(52(86)70-46(30(5)6)56(90)71-47(32(8)77)57(91)68-39(60(94)95)26-29(3)4)67-55(89)42-17-14-24-74(42)59(93)48(33(9)78)72-51(85)36(18-20-43(61)80)65-53(87)40(27-75)69-49(83)35(15-11-12-22-63-34(10)79)64-50(84)37(19-21-44(81)82)66-54(88)41-16-13-23-73(41)58(92)45(62)31(7)76/h28-33,35-42,45-48,75-78H,11-27,62H2,1-10H3,(H2,61,80)(H,63,79)(H,64,84)(H,65,87)(H,66,88)(H,67,89)(H,68,91)(H,69,83)(H,70,86)(H,71,90)(H,72,85)(H,81,82)(H,94,95)/t31?,32?,33?,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-/m0/s1
• InChIKey: OUUBPYALVBZKGP-JSUINCIKSA-N
• XLogP: -5.94
• TPSA: 556.25 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.55
LogP ≤ 5	-5.94
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 21126396) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)O)C(C)C)C(C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is OUUBPYALVBZKGP-JSUINCIKSA-N. The full InChI is InChI=1S/C60H102N14O21/c1-28(2)25-38(52(86)70-46(30(5)6)56(90)71-47(32(8)77)57(91)68-39(60(94)95)26-29(3)4)67-55(89)42-17-14-24-74(42)59(93)48(33(9)78)72-51(85)36(18-20-43(61)80)65-53(87)40(27-75)69-49(83)35(15-11-12-22-63-34(10)79)64-50(84)37(19-21-44(81)82)66-54(88)41-16-13-23-73(41)58(92)45(62)31(7)76/h28-33,35-42,45-48,75-78H,11-27,62H2,1-10H3,(H2,61,80)(H,63,79)(H,64,84)(H,65,87)(H,66,88)(H,67,89)(H,68,91)(H,69,83)(H,70,86)(H,71,90)(H,72,85)(H,81,82)(H,94,95)/t31?,32?,33?,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1355.55 g/mol, XLogP of -5.94, 41 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 21126396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).