(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide

C36H66N12O11 — CID 171369551

About (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 171369551) has the molecular formula C36H66N12O11 and a molecular weight of 843.00 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 171369551
• Molecular Formula: C36H66N12O11
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.50
• IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC=O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C36H66N12O11/c1-18(2)13-23(43-26(52)15-37)32(56)48-29(21(7)51)35(59)47-28(20(5)6)34(58)42-16-27(53)44-25(17-50)33(57)46-24(14-19(3)4)31(55)45-22(30(54)40-11-12-49)9-8-10-41-36(38)39/h12,18-25,28-29,50-51H,8-11,13-17,37H2,1-7H3,(H,40,54)(H,42,58)(H,43,52)(H,44,53)(H,45,55)(H,46,57)(H,47,59)(H,48,56)(H4,38,39,41)/t21-,22+,23+,24+,25+,28+,29+/m1/s1
• InChIKey: YDRAQSNMNKXRGO-MYJKVBPSSA-N
• XLogP: -5.54
• TPSA: 380.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	-5.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide (CID 171369551) is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC=O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is YDRAQSNMNKXRGO-MYJKVBPSSA-N. The full InChI is InChI=1S/C36H66N12O11/c1-18(2)13-23(43-26(52)15-37)32(56)48-29(21(7)51)35(59)47-28(20(5)6)34(58)42-16-27(53)44-25(17-50)33(57)46-24(14-19(3)4)31(55)45-22(30(54)40-11-12-49)9-8-10-41-36(38)39/h12,18-25,28-29,50-51H,8-11,13-17,37H2,1-7H3,(H,40,54)(H,42,58)(H,43,52)(H,44,53)(H,45,55)(H,46,57)(H,47,59)(H,48,56)(H4,38,39,41)/t21-,22+,23+,24+,25+,28+,29+/m1/s1.

What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 843.00 g/mol, XLogP of -5.54, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 171369551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).