(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C42H76N14O10 — CID 175701574

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 175701574) has the molecular formula C42H76N14O10 and a molecular weight of 937.16 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175701574
• Molecular Formula: C42H76N14O10
• Molecular Weight: 937.16 g/mol
• Exact Mass: 936.59
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(N)=O)C(C)C
• InChI: InChI=1S/C42H76N14O10/c1-23(2)18-29(37(62)50-22-34(60)52-27(13-10-16-47-42(45)46)36(61)49-21-33(59)48-20-32(44)58)54-40(65)31-14-11-17-56(31)41(66)35(25(5)6)55-39(64)30(19-24(3)4)53-38(63)28(51-26(7)57)12-8-9-15-43/h23-25,27-31,35H,8-22,43H2,1-7H3,(H2,44,58)(H,48,59)(H,49,61)(H,50,62)(H,51,57)(H,52,60)(H,53,63)(H,54,65)(H,55,64)(H4,45,46,47)/t27-,28-,29-,30-,31-,35-/m0/s1
• InChIKey: HTMFJVFMNSPJMH-LMOUFGHUSA-N
• XLogP: -3.81
• TPSA: 386.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 175701574) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(N)=O)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HTMFJVFMNSPJMH-LMOUFGHUSA-N. The full InChI is InChI=1S/C42H76N14O10/c1-23(2)18-29(37(62)50-22-34(60)52-27(13-10-16-47-42(45)46)36(61)49-21-33(59)48-20-32(44)58)54-40(65)31-14-11-17-56(31)41(66)35(25(5)6)55-39(64)30(19-24(3)4)53-38(63)28(51-26(7)57)12-8-9-15-43/h23-25,27-31,35H,8-22,43H2,1-7H3,(H2,44,58)(H,48,59)(H,49,61)(H,50,62)(H,51,57)(H,52,60)(H,53,63)(H,54,65)(H,55,64)(H4,45,46,47)/t27-,28-,29-,30-,31-,35-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 937.16 g/mol, XLogP of -3.81, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175701574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).