2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid

C37H66N10O13S — CID 56959264

About 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 56959264) has the molecular formula C37H66N10O13S and a molecular weight of 891.06 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 56959264
• Molecular Formula: C37H66N10O13S
• Molecular Weight: 891.06 g/mol
• Exact Mass: 890.45
• IUPAC Name: 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C37H66N10O13S/c1-9-17(5)28(46-33(56)26(39)19(7)48)35(58)43-22(15-61)32(55)47-30(20(8)49)37(60)42-21(11-12-23(38)50)31(54)45-29(18(6)10-2)36(59)44-27(16(3)4)34(57)41-13-24(51)40-14-25(52)53/h16-22,26-30,48-49,61H,9-15,39H2,1-8H3,(H2,38,50)(H,40,51)(H,41,57)(H,42,60)(H,43,58)(H,44,59)(H,45,54)(H,46,56)(H,47,55)(H,52,53)/t17-,18-,19+,20+,21-,22-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: JXBSZRLYIPTIQS-OMOYBDPKSA-N
• XLogP: -4.76
• TPSA: 379.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.06
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid (CID 56959264) is 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

The InChIKey is JXBSZRLYIPTIQS-OMOYBDPKSA-N. The full InChI is InChI=1S/C37H66N10O13S/c1-9-17(5)28(46-33(56)26(39)19(7)48)35(58)43-22(15-61)32(55)47-30(20(8)49)37(60)42-21(11-12-23(38)50)31(54)45-29(18(6)10-2)36(59)44-27(16(3)4)34(57)41-13-24(51)40-14-25(52)53/h16-22,26-30,48-49,61H,9-15,39H2,1-8H3,(H2,38,50)(H,40,51)(H,41,57)(H,42,60)(H,43,58)(H,44,59)(H,45,54)(H,46,56)(H,47,55)(H,52,53)/t17-,18-,19+,20+,21-,22-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 891.06 g/mol, XLogP of -4.76, 28 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 56959264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).