5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane

C74H133N29O19 — CID 172874779

About 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane

5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane (PubChem CID 172874779) has the molecular formula C74H133N29O19 and a molecular weight of 1733.06 g/mol. Its IUPAC name is 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane.

Molecular Properties

• Compound Name: 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane
• PubChem CID: 172874779
• Molecular Formula: C74H133N29O19
• Molecular Weight: 1733.06 g/mol
• Exact Mass: 1732.03
• IUPAC Name: 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane
• SMILES: C.CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C73H129N29O19.CH4/c1-5-39(4)55(101-60(112)46(25-26-54(106)107)94-58(110)44(16-9-29-87-70(78)79)92-57(109)43(15-8-28-86-69(76)77)91-56(108)42(75)14-6-7-27-74)66(118)98-49(34-38(2)3)61(113)99-51(36-103)63(115)93-45(17-10-30-88-71(80)81)59(111)95-47(18-11-31-89-72(82)83)67(119)102-33-13-20-53(102)65(117)100-52(37-104)64(116)97-50(35-40-21-23-41(105)24-22-40)62(114)96-48(68(120)121)19-12-32-90-73(84)85;/h21-24,38-39,42-53,55,103-105H,5-20,25-37,74-75H2,1-4H3,(H,91,108)(H,92,109)(H,93,115)(H,94,110)(H,95,111)(H,96,114)(H,97,116)(H,98,118)(H,99,113)(H,100,117)(H,101,112)(H,106,107)(H,120,121)(H4,76,77,86)(H4,78,79,87)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90);1H4
• InChIKey: OFYZOSBSEVCSCW-UHFFFAOYSA-N
• XLogP: -9.35
• TPSA: 849.74 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.06
LogP ≤ 5	-9.35
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	24

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 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

The IUPAC name of 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane (CID 172874779) is 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane.

What is the SMILES notation for 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

The canonical SMILES for 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane is C.CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

The InChIKey is OFYZOSBSEVCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H129N29O19.CH4/c1-5-39(4)55(101-60(112)46(25-26-54(106)107)94-58(110)44(16-9-29-87-70(78)79)92-57(109)43(15-8-28-86-69(76)77)91-56(108)42(75)14-6-7-27-74)66(118)98-49(34-38(2)3)61(113)99-51(36-103)63(115)93-45(17-10-30-88-71(80)81)59(111)95-47(18-11-31-89-72(82)83)67(119)102-33-13-20-53(102)65(117)100-52(37-104)64(116)97-50(35-40-21-23-41(105)24-22-40)62(114)96-48(68(120)121)19-12-32-90-73(84)85;/h21-24,38-39,42-53,55,103-105H,5-20,25-37,74-75H2,1-4H3,(H,91,108)(H,92,109)(H,93,115)(H,94,110)(H,95,111)(H,96,114)(H,97,116)(H,98,118)(H,99,113)(H,100,117)(H,101,112)(H,106,107)(H,120,121)(H4,76,77,86)(H4,78,79,87)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90);1H4.

What are the key properties of 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane?

5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane has a molecular weight of 1733.06 g/mol, XLogP of -9.35, 59 rotatable bonds, 28 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid;methane is sourced from PubChem (CID 172874779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).