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

C45H73N11O12 — CID 25127939

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

(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 25127939) has the molecular formula C45H73N11O12 and a molecular weight of 960.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 25127939
• Molecular Formula: C45H73N11O12
• Molecular Weight: 960.14 g/mol
• Exact Mass: 959.54
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C45H73N11O12/c1-7-26(6)37(48)43(65)53-30(19-24(2)3)40(62)54-32(20-27-13-15-28(57)16-14-27)44(66)56-18-10-12-33(56)42(64)50-22-35(59)49-23-36(60)51-31(21-34(47)58)41(63)52-29(11-8-9-17-46)39(61)55-38(25(4)5)45(67)68/h13-16,24-26,29-33,37-38,57H,7-12,17-23,46,48H2,1-6H3,(H2,47,58)(H,49,59)(H,50,64)(H,51,60)(H,52,63)(H,53,65)(H,54,62)(H,55,61)(H,67,68)/t26-,29-,30-,31-,32-,33-,37-,38-/m0/s1
• InChIKey: XMRUGZBKIQUDCE-FSJUFLIFSA-N
• XLogP: -2.25
• TPSA: 376.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.14
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 25127939) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C.

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

The InChIKey is XMRUGZBKIQUDCE-FSJUFLIFSA-N. The full InChI is InChI=1S/C45H73N11O12/c1-7-26(6)37(48)43(65)53-30(19-24(2)3)40(62)54-32(20-27-13-15-28(57)16-14-27)44(66)56-18-10-12-33(56)42(64)50-22-35(59)49-23-36(60)51-31(21-34(47)58)41(63)52-29(11-8-9-17-46)39(61)55-38(25(4)5)45(67)68/h13-16,24-26,29-33,37-38,57H,7-12,17-23,46,48H2,1-6H3,(H2,47,58)(H,49,59)(H,50,64)(H,51,60)(H,52,63)(H,53,65)(H,54,62)(H,55,61)(H,67,68)/t26-,29-,30-,31-,32-,33-,37-,38-/m0/s1.

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

(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 960.14 g/mol, XLogP of -2.25, 29 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 25127939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).