4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid

C98H175N35O23 — CID 154607996

About 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 154607996) has the molecular formula C98H175N35O23 and a molecular weight of 2211.70 g/mol. Its IUPAC name is 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 154607996
• Molecular Formula: C98H175N35O23
• Molecular Weight: 2211.70 g/mol
• Exact Mass: 2210.36
• IUPAC Name: 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CO)NN)C(=O)N[C@@H](CCCCN)C(=O)C(=O)[C@H](CCCN/C(N)=N/[H])NC1(C)CCCCCCC=CCCCC(C)(CON)C1ON[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CC(=O)O)C(N)=O
• InChI: InChI=1S/C98H175N35O23/c1-54(2)45-66(84(148)119-57(7)79(143)126-67(46-55(3)4)85(149)122-63(35-27-43-117-95(108)109)82(146)125-65(78(101)142)50-74(136)137)128-89(153)71(48-58-29-18-17-19-30-58)133-156-91-97(8,53-155-113)37-21-15-13-11-10-12-14-16-22-38-98(91,9)131-60(32-24-40-114-92(102)103)77(141)76(140)59(31-20-23-39-99)120-80(144)61(33-25-41-115-93(104)105)121-81(145)62(34-26-42-116-94(106)107)123-87(151)69(49-73(100)135)129-88(152)70(51-75(138)139)130-86(150)68(47-56(5)6)127-83(147)64(36-28-44-118-96(110)111)124-90(154)72(52-134)132-112/h11,13,17-19,29-30,54-57,59-72,91,131-134H,10,12,14-16,20-28,31-53,99,112-113H2,1-9H3,(H2,100,135)(H2,101,142)(H,119,148)(H,120,144)(H,121,145)(H,122,149)(H,123,151)(H,124,154)(H,125,146)(H,126,143)(H,127,147)(H,128,153)(H,129,152)(H,130,150)(H,136,137)(H,138,139)(H4,102,103,114)(H4,104,105,115)(H4,106,107,116)(H4,108,109,117)(H4,110,111,118)/t57-,59-,60-,61?,62-,63-,64-,65?,66?,67?,68?,69?,70-,71-,72?,91?,97?,98?/m0/s1
• InChIKey: ZTBOHCYVIVNKAT-VHSGGDDTSA-N
• XLogP: -7.12
• TPSA: 1006.46 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 32
• Rotatable Bonds: 75
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.70
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid (CID 154607996) is 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCCC(NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)C(CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CO)NN)C(=O)N[C@@H](CCCCN)C(=O)C(=O)[C@H](CCCN/C(N)=N/[H])NC1(C)CCCCCCC=CCCCC(C)(CON)C1ON[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CC(=O)O)C(N)=O.

What is the InChIKey of 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is ZTBOHCYVIVNKAT-VHSGGDDTSA-N. The full InChI is InChI=1S/C98H175N35O23/c1-54(2)45-66(84(148)119-57(7)79(143)126-67(46-55(3)4)85(149)122-63(35-27-43-117-95(108)109)82(146)125-65(78(101)142)50-74(136)137)128-89(153)71(48-58-29-18-17-19-30-58)133-156-91-97(8,53-155-113)37-21-15-13-11-10-12-14-16-22-38-98(91,9)131-60(32-24-40-114-92(102)103)77(141)76(140)59(31-20-23-39-99)120-80(144)61(33-25-41-115-93(104)105)121-81(145)62(34-26-42-116-94(106)107)123-87(151)69(49-73(100)135)129-88(152)70(51-75(138)139)130-86(150)68(47-56(5)6)127-83(147)64(36-28-44-118-96(110)111)124-90(154)72(52-134)132-112/h11,13,17-19,29-30,54-57,59-72,91,131-134H,10,12,14-16,20-28,31-53,99,112-113H2,1-9H3,(H2,100,135)(H2,101,142)(H,119,148)(H,120,144)(H,121,145)(H,122,149)(H,123,151)(H,124,154)(H,125,146)(H,126,143)(H,127,147)(H,128,153)(H,129,152)(H,130,150)(H,136,137)(H,138,139)(H4,102,103,114)(H4,104,105,115)(H4,106,107,116)(H4,108,109,117)(H4,110,111,118)/t57-,59-,60-,61?,62-,63-,64-,65?,66?,67?,68?,69?,70-,71-,72?,91?,97?,98?/m0/s1.

What are the key properties of 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid?

4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2211.70 g/mol, XLogP of -7.12, 75 rotatable bonds, 38 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[14-[[(4S,7S)-11-amino-7-[[2-[[(2S)-2-[[4-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[(2-hydrazinyl-3-hydroxypropanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6-dioxoundecan-4-yl]amino]-2-(aminooxymethyl)-2,14-dimethylcyclotetradec-6-en-1-yl]oxyamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 154607996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).