2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

C63H98N18O17S — CID 162953441

About 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (PubChem CID 162953441) has the molecular formula C63H98N18O17S and a molecular weight of 1411.65 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 162953441
• Molecular Formula: C63H98N18O17S
• Molecular Weight: 1411.65 g/mol
• Exact Mass: 1410.71
• IUPAC Name: 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• SMILES: CSCCC(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(N)=O
• InChI: InChI=1S/C63H98N18O17S/c1-34(2)25-43(53(66)89)74-51(87)30-70-54(90)45(27-36-11-7-6-8-12-36)75-52(88)31-71-55(91)46(28-37-15-17-38(84)18-16-37)79-60(96)44(26-35(3)4)78-57(93)40(13-9-22-69-63(67)68)76-58(94)41(19-20-49(65)85)77-59(95)42(21-24-99-5)73-50(86)29-72-56(92)47(33-83)80-61(97)48-14-10-23-81(48)62(98)39(64)32-82/h6-8,11-12,15-18,34-35,39-48,82-84H,9-10,13-14,19-33,64H2,1-5H3,(H2,65,85)(H2,66,89)(H,70,90)(H,71,91)(H,72,92)(H,73,86)(H,74,87)(H,75,88)(H,76,94)(H,77,95)(H,78,93)(H,79,96)(H,80,97)(H4,67,68,69)
• InChIKey: NWLFVLQJURJSDM-UHFFFAOYSA-N
• XLogP: -6.64
• TPSA: 577.70 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.65
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (CID 162953441) is 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is CSCCC(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(N)=O.

What is the InChIKey of 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The InChIKey is NWLFVLQJURJSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H98N18O17S/c1-34(2)25-43(53(66)89)74-51(87)30-70-54(90)45(27-36-11-7-6-8-12-36)75-52(88)31-71-55(91)46(28-37-15-17-38(84)18-16-37)79-60(96)44(26-35(3)4)78-57(93)40(13-9-22-69-63(67)68)76-58(94)41(19-20-49(65)85)77-59(95)42(21-24-99-5)73-50(86)29-72-56(92)47(33-83)80-61(97)48-14-10-23-81(48)62(98)39(64)32-82/h6-8,11-12,15-18,34-35,39-48,82-84H,9-10,13-14,19-33,64H2,1-5H3,(H2,65,85)(H2,66,89)(H,70,90)(H,71,91)(H,72,92)(H,73,86)(H,74,87)(H,75,88)(H,76,94)(H,77,95)(H,78,93)(H,79,96)(H,80,97)(H4,67,68,69).

What are the key properties of 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide has a molecular weight of 1411.65 g/mol, XLogP of -6.64, 44 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[1-[[1-[[1-[[2-[[1-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 162953441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).