4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C83H155N39O21S — CID 139270408

About 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 139270408) has the molecular formula C83H155N39O21S and a molecular weight of 2067.47 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 139270408
• Molecular Formula: C83H155N39O21S
• Molecular Weight: 2067.47 g/mol
• Exact Mass: 2066.20
• IUPAC Name: 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(/N)NCCCC(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C1CCCN1C(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCSC)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C83H155N39O21S/c1-42(2)60(74(140)118-50(21-12-35-105-81(95)96)69(135)113-47(18-9-32-102-78(89)90)66(132)114-51(22-13-36-106-82(97)98)71(137)121-61(43(3)4)76(142)143)120-72(138)55(41-123)109-58(125)40-108-63(129)52(26-27-57(86)124)115-67(133)48(19-10-33-103-79(91)92)112-64(130)45(16-6-7-30-84)111-68(134)49(20-11-34-104-80(93)94)117-73(139)56-24-15-38-122(56)75(141)54(23-14-37-107-83(99)100)119-70(136)53(29-39-144-5)116-65(131)46(17-8-31-101-77(87)88)110-62(128)44(85)25-28-59(126)127/h42-56,60-61,123H,6-41,84-85H2,1-5H3,(H2,86,124)(H,108,129)(H,109,125)(H,110,128)(H,111,134)(H,112,130)(H,113,135)(H,114,132)(H,115,133)(H,116,131)(H,117,139)(H,118,140)(H,119,136)(H,120,138)(H,121,137)(H,126,127)(H,142,143)(H4,87,88,101)(H4,89,90,102)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)
• InChIKey: RLQBYTJEMHGNOD-UHFFFAOYSA-N
• XLogP: -13.03
• TPSA: 1050.97 Ų
• H-Bond Donors: 41
• H-Bond Acceptors: 29
• Rotatable Bonds: 74
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.47
LogP ≤ 5	-13.03
H-Bond Donors ≤ 5	41
H-Bond Acceptors ≤ 10	29

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 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 139270408) is 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(/N)NCCCC(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C1CCCN1C(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCSC)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RLQBYTJEMHGNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H155N39O21S/c1-42(2)60(74(140)118-50(21-12-35-105-81(95)96)69(135)113-47(18-9-32-102-78(89)90)66(132)114-51(22-13-36-106-82(97)98)71(137)121-61(43(3)4)76(142)143)120-72(138)55(41-123)109-58(125)40-108-63(129)52(26-27-57(86)124)115-67(133)48(19-10-33-103-79(91)92)112-64(130)45(16-6-7-30-84)111-68(134)49(20-11-34-104-80(93)94)117-73(139)56-24-15-38-122(56)75(141)54(23-14-37-107-83(99)100)119-70(136)53(29-39-144-5)116-65(131)46(17-8-31-101-77(87)88)110-62(128)44(85)25-28-59(126)127/h42-56,60-61,123H,6-41,84-85H2,1-5H3,(H2,86,124)(H,108,129)(H,109,125)(H,110,128)(H,111,134)(H,112,130)(H,113,135)(H,114,132)(H,115,133)(H,116,131)(H,117,139)(H,118,140)(H,119,136)(H,120,138)(H,121,137)(H,126,127)(H,142,143)(H4,87,88,101)(H4,89,90,102)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107).

What are the key properties of 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2067.47 g/mol, XLogP of -13.03, 74 rotatable bonds, 41 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[[1-[2-[[1-[[6-amino-1-[[1-[[5-amino-1-[[2-[[1-[[1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139270408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).