2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide

C97H181N37O19 — CID 71464403

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide (PubChem CID 71464403) has the molecular formula C97H181N37O19 and a molecular weight of 2169.75 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide
• PubChem CID: 71464403
• Molecular Formula: C97H181N37O19
• Molecular Weight: 2169.75 g/mol
• Exact Mass: 2168.43
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O
• InChI: InChI=1S/C97H181N37O19/c1-50(2)40-67(76(100)137)127-89(150)72(45-55(11)12)130-82(143)64(30-23-37-114-95(105)106)122-78(139)60(26-17-19-33-98)120-79(140)62(28-21-35-112-93(101)102)123-87(148)70(43-53(7)8)129-81(142)61(27-18-20-34-99)121-80(141)63(29-22-36-113-94(103)104)124-88(149)71(44-54(9)10)131-90(151)73(46-59-47-111-49-117-59)132-91(152)74(48-135)133-77(138)57(15)118-85(146)69(42-52(5)6)128-83(144)65(31-24-38-115-96(107)108)126-92(153)75(56(13)14)134-84(145)66(32-25-39-116-97(109)110)125-86(147)68(41-51(3)4)119-58(16)136/h47,49-57,60-75,135H,17-46,48,98-99H2,1-16H3,(H2,100,137)(H,111,117)(H,118,146)(H,119,136)(H,120,140)(H,121,141)(H,122,139)(H,123,148)(H,124,149)(H,125,147)(H,126,153)(H,127,150)(H,128,144)(H,129,142)(H,130,143)(H,131,151)(H,132,152)(H,133,138)(H,134,145)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)
• InChIKey: QTWXJKVJIKDSLC-UHFFFAOYSA-N
• XLogP: -6.78
• TPSA: 948.24 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 27
• Rotatable Bonds: 78
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.75
LogP ≤ 5	-6.78
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	27

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-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide (CID 71464403) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide is [H]/N=C(\N)NCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide?

The InChIKey is QTWXJKVJIKDSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H181N37O19/c1-50(2)40-67(76(100)137)127-89(150)72(45-55(11)12)130-82(143)64(30-23-37-114-95(105)106)122-78(139)60(26-17-19-33-98)120-79(140)62(28-21-35-112-93(101)102)123-87(148)70(43-53(7)8)129-81(142)61(27-18-20-34-99)121-80(141)63(29-22-36-113-94(103)104)124-88(149)71(44-54(9)10)131-90(151)73(46-59-47-111-49-117-59)132-91(152)74(48-135)133-77(138)57(15)118-85(146)69(42-52(5)6)128-83(144)65(31-24-38-115-96(107)108)126-92(153)75(56(13)14)134-84(145)66(32-25-39-116-97(109)110)125-86(147)68(41-51(3)4)119-58(16)136/h47,49-57,60-75,135H,17-46,48,98-99H2,1-16H3,(H2,100,137)(H,111,117)(H,118,146)(H,119,136)(H,120,140)(H,121,141)(H,122,139)(H,123,148)(H,124,149)(H,125,147)(H,126,153)(H,127,150)(H,128,144)(H,129,142)(H,130,143)(H,131,151)(H,132,152)(H,133,138)(H,134,145)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide has a molecular weight of 2169.75 g/mol, XLogP of -6.78, 78 rotatable bonds, 37 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 71464403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).