butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid

C46H79N13O10 — CID 144964437

About butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid

butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid (PubChem CID 144964437) has the molecular formula C46H79N13O10 and a molecular weight of 974.22 g/mol. Its IUPAC name is butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid.

Molecular Properties

• Compound Name: butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid
• PubChem CID: 144964437
• Molecular Formula: C46H79N13O10
• Molecular Weight: 974.22 g/mol
• Exact Mass: 973.61
• IUPAC Name: butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid
• SMILES: CC.CCCC.CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C)C(C)C.C[C@@H](NC=O)C(=O)O
• InChI: InChI=1S/C36H56N12O7.C4H7NO3.C4H10.C2H6/c1-21(2)31(47-33(53)26(44-29(50)18-39-4)8-5-13-41-36(37)38)34(54)46-27(15-23-9-11-25(49)12-10-23)32(52)42-19-30(51)45-28(16-24-17-40-20-43-24)35(55)48-14-6-7-22(48)3;1-3(4(7)8)5-2-6;1-3-4-2;1-2/h9-12,17,20-22,26-28,31,39,49H,5-8,13-16,18-19H2,1-4H3,(H,40,43)(H,42,52)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H4,37,38,41);2-3H,1H3,(H,5,6)(H,7,8);3-4H2,1-2H3;1-2H3/t22-,26+,27+,28+,31+;3-;;/m11../s1
• InChIKey: VCBYYWVWICJEFG-SIXCFYLOSA-N
• XLogP: -0.07
• TPSA: 357.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.22
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid?

The IUPAC name of butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid (CID 144964437) is butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid.

What is the SMILES notation for butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid?

The canonical SMILES for butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid is CC.CCCC.CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C)C(C)C.C[C@@H](NC=O)C(=O)O.

What is the InChIKey of butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid?

The InChIKey is VCBYYWVWICJEFG-SIXCFYLOSA-N. The full InChI is InChI=1S/C36H56N12O7.C4H7NO3.C4H10.C2H6/c1-21(2)31(47-33(53)26(44-29(50)18-39-4)8-5-13-41-36(37)38)34(54)46-27(15-23-9-11-25(49)12-10-23)32(52)42-19-30(51)45-28(16-24-17-40-20-43-24)35(55)48-14-6-7-22(48)3;1-3(4(7)8)5-2-6;1-3-4-2;1-2/h9-12,17,20-22,26-28,31,39,49H,5-8,13-16,18-19H2,1-4H3,(H,40,43)(H,42,52)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H4,37,38,41);2-3H,1H3,(H,5,6)(H,7,8);3-4H2,1-2H3;1-2H3/t22-,26+,27+,28+,31+;3-;;/m11../s1.

What are the key properties of butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid?

butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid has a molecular weight of 974.22 g/mol, XLogP of -0.07, 25 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butane;(2S)-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-(methylamino)acetyl]amino]pentanamide;ethane;(2R)-2-formamidopropanoic acid is sourced from PubChem (CID 144964437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).