2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid

C70H107N19O18S2 — CID 171921207

About 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid

2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid (PubChem CID 171921207) has the molecular formula C70H107N19O18S2 and a molecular weight of 1566.87 g/mol. Its IUPAC name is 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
• PubChem CID: 171921207
• Molecular Formula: C70H107N19O18S2
• Molecular Weight: 1566.87 g/mol
• Exact Mass: 1565.75
• IUPAC Name: 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CCSSCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC1=O
• InChI: InChI=1S/C70H107N19O18S2/c1-7-38(6)56-67(106)84-49(34-90)62(101)81-46(31-39-16-20-41(91)21-17-39)60(99)83-48(33-54(94)95)68(107)89-28-11-15-52(89)65(104)86-55(37(4)5)66(105)85-50(63(102)79-44(13-9-26-77-70(74)75)58(97)78-43(57(71)96)12-8-25-76-69(72)73)35-109-108-29-24-53(93)88-27-10-14-51(88)64(103)82-45(30-36(2)3)59(98)80-47(61(100)87-56)32-40-18-22-42(92)23-19-40/h16-23,36-38,43-52,55-56,90-92H,7-15,24-35H2,1-6H3,(H2,71,96)(H,78,97)(H,79,102)(H,80,98)(H,81,101)(H,82,103)(H,83,99)(H,84,106)(H,85,105)(H,86,104)(H,87,100)(H,94,95)(H4,72,73,76)(H4,74,75,77)
• InChIKey: BRMWVJFKEUFXOU-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 601.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.87
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid?

The IUPAC name of 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid (CID 171921207) is 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid.

What is the SMILES notation for 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid?

The canonical SMILES for 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CCSSCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC1=O.

What is the InChIKey of 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid?

The InChIKey is BRMWVJFKEUFXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H107N19O18S2/c1-7-38(6)56-67(106)84-49(34-90)62(101)81-46(31-39-16-20-41(91)21-17-39)60(99)83-48(33-54(94)95)68(107)89-28-11-15-52(89)65(104)86-55(37(4)5)66(105)85-50(63(102)79-44(13-9-26-77-70(74)75)58(97)78-43(57(71)96)12-8-25-76-69(72)73)35-109-108-29-24-53(93)88-27-10-14-51(88)64(103)82-45(30-36(2)3)59(98)80-47(61(100)87-56)32-40-18-22-42(92)23-19-40/h16-23,36-38,43-52,55-56,90-92H,7-15,24-35H2,1-6H3,(H2,71,96)(H,78,97)(H,79,102)(H,80,98)(H,81,101)(H,82,103)(H,83,99)(H,84,106)(H,85,105)(H,86,104)(H,87,100)(H,94,95)(H4,72,73,76)(H4,74,75,77).

What are the key properties of 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid?

2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid has a molecular weight of 1566.87 g/mol, XLogP of -3.69, 25 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid is sourced from PubChem (CID 171921207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).