(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C53H86N12O20 — CID 166178147

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 166178147) has the molecular formula C53H86N12O20 and a molecular weight of 1211.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 166178147
• Molecular Formula: C53H86N12O20
• Molecular Weight: 1211.33 g/mol
• Exact Mass: 1210.61
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)O)C(C)C
• InChI: InChI=1S/C53H86N12O20/c1-25(2)21-33(48(78)64-43(28(7)67)51(81)61-35(53(83)84)22-26(3)4)60-49(79)37-14-12-20-65(37)52(82)36(24-66)62-50(80)42(27(5)6)63-46(76)31(16-18-38(54)69)58-45(75)32(17-19-40(71)72)59-44(74)30(13-10-11-15-41(73)85-9)57-47(77)34(23-39(55)70)56-29(8)68/h11,15,25-28,30-37,42-43,66-67H,10,12-14,16-24H2,1-9H3,(H2,54,69)(H2,55,70)(H,56,68)(H,57,77)(H,58,75)(H,59,74)(H,60,79)(H,61,81)(H,62,80)(H,63,76)(H,64,78)(H,71,72)(H,83,84)/b15-11+/t28?,30-,31-,32-,33-,34-,35-,36-,37-,42-,43-/m0/s1
• InChIKey: QMASBPACBFUESV-QDTDBMSUSA-N
• XLogP: -4.92
• TPSA: 509.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.33
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 166178147) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is COC(=O)/C=C/CC[C@H](NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is QMASBPACBFUESV-QDTDBMSUSA-N. The full InChI is InChI=1S/C53H86N12O20/c1-25(2)21-33(48(78)64-43(28(7)67)51(81)61-35(53(83)84)22-26(3)4)60-49(79)37-14-12-20-65(37)52(82)36(24-66)62-50(80)42(27(5)6)63-46(76)31(16-18-38(54)69)58-45(75)32(17-19-40(71)72)59-44(74)30(13-10-11-15-41(73)85-9)57-47(77)34(23-39(55)70)56-29(8)68/h11,15,25-28,30-37,42-43,66-67H,10,12-14,16-24H2,1-9H3,(H2,54,69)(H2,55,70)(H,56,68)(H,57,77)(H,58,75)(H,59,74)(H,60,79)(H,61,81)(H,62,80)(H,63,76)(H,64,78)(H,71,72)(H,83,84)/b15-11+/t28?,30-,31-,32-,33-,34-,35-,36-,37-,42-,43-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1211.33 g/mol, XLogP of -4.92, 38 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 166178147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).