4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 123399678) has the molecular formula C81H115N23O20 and a molecular weight of 1730.95 g/mol. Its IUPAC name is 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	123399678
Molecular Formula	C81H115N23O20
Molecular Weight	1730.95 g/mol
Exact Mass	1729.87
IUPAC Name	4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(NC(C)=O)CCCC(=O)NCCCC(C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN(CC(=O)O)CC(=O)O)C(=O)NC(C(N)=O)C(C)C)NC(=O)C(CC2CNc3ccccc32)NC1=O
InChI	InChI=1S/C81H115N23O20/c1-45(2)68(69(82)113)101-73(117)54(20-9-10-31-102(41-66(109)110)42-67(111)112)93-72(116)56(27-28-65(107)108)95-76(120)61(37-50-40-86-44-91-50)100-78(122)62-24-14-32-103(62)80(124)63-25-15-33-104(63)79(123)57-23-13-29-87-64(106)26-11-21-53(92-46(3)105)70(114)99-60(36-49-39-85-43-90-49)77(121)97-58(34-47-16-5-4-6-17-47)74(118)94-55(22-12-30-88-81(83)84)71(115)98-59(75(119)96-57)35-48-38-89-52-19-8-7-18-51(48)52/h4-8,16-19,39-40,43-45,48,53-63,68,89H,9-15,20-38,41-42H2,1-3H3,(H2,82,113)(H,85,90)(H,86,91)(H,87,106)(H,92,105)(H,93,116)(H,94,118)(H,95,120)(H,96,119)(H,97,121)(H,98,115)(H,99,114)(H,100,122)(H,101,117)(H,107,108)(H,109,110)(H,111,112)(H4,83,84,88)
InChIKey	NZGUFJCSWSONON-UHFFFAOYSA-N
XLogP	-3.40
TPSA	650.24 Å²
H-Bond Donors	21
H-Bond Acceptors	22
Rotatable Bonds	37
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.95
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

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'}

Analyze 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 123399678) is 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(NC(C)=O)CCCC(=O)NCCCC(C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN(CC(=O)O)CC(=O)O)C(=O)NC(C(N)=O)C(C)C)NC(=O)C(CC2CNc3ccccc32)NC1=O.

What is the InChIKey of 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NZGUFJCSWSONON-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H115N23O20/c1-45(2)68(69(82)113)101-73(117)54(20-9-10-31-102(41-66(109)110)42-67(111)112)93-72(116)56(27-28-65(107)108)95-76(120)61(37-50-40-86-44-91-50)100-78(122)62-24-14-32-103(62)80(124)63-25-15-33-104(63)79(123)57-23-13-29-87-64(106)26-11-21-53(92-46(3)105)70(114)99-60(36-49-39-85-43-90-49)77(121)97-58(34-47-16-5-4-6-17-47)74(118)94-55(22-12-30-88-81(83)84)71(115)98-59(75(119)96-57)35-48-38-89-52-19-8-7-18-51(48)52/h4-8,16-19,39-40,43-45,48,53-63,68,89H,9-15,20-38,41-42H2,1-3H3,(H2,82,113)(H,85,90)(H,86,91)(H,87,106)(H,92,105)(H,93,116)(H,94,118)(H,95,120)(H,96,119)(H,97,121)(H,98,115)(H,99,114)(H,100,122)(H,101,117)(H,107,108)(H,109,110)(H,111,112)(H4,83,84,88).

What are the key properties of 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for 4-[[2-[[1-[1-[23-acetamido-5-benzyl-8-(3-carbamimidamidopropyl)-11-(2,3-dihydro-1H-indol-3-ylmethyl)-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-14-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123399678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).