4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 163124416) has the molecular formula C87H118N20O24 and a molecular weight of 1828.02 g/mol. Its IUPAC name is 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	163124416
Molecular Formula	C87H118N20O24
Molecular Weight	1828.02 g/mol
Exact Mass	1826.86
IUPAC Name	4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)C1CC(=O)NCCCCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)OC(=O)CC3NC(=O)C(COC(=O)CCC(NC(=O)C(CC(C)C)NC3=O)C(=O)N1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC2=O)C(=O)O
InChI	InChI=1S/C87H118N20O24/c1-44(2)36-57-75(117)95-55-29-31-68(112)130-43-63-80(122)99-61(78(120)97-57)41-69(113)131-46(5)71(105-79(121)59(39-49-42-93-53-19-10-9-18-51(49)53)100-81(123)65-23-15-35-107(65)85(127)70(45(3)4)104-72(114)52(88)28-30-67(110)111)83(125)101-58(37-48-24-26-50(108)27-25-48)76(118)94-54(73(115)102-62(38-47-16-7-6-8-17-47)84(126)106-34-14-22-64(106)82(124)103-63)20-11-12-32-91-66(109)40-60(98-74(55)116)77(119)96-56(86(128)129)21-13-33-92-87(89)90/h6-10,16-19,24-27,42,44-46,52,54-65,70-71,93,108H,11-15,20-23,28-41,43,88H2,1-5H3,(H,91,109)(H,94,118)(H,95,117)(H,96,119)(H,97,120)(H,98,116)(H,99,122)(H,100,123)(H,101,125)(H,102,115)(H,103,124)(H,104,114)(H,105,121)(H,110,111)(H,128,129)(H4,89,90,92)
InChIKey	CSSLOCPSDAMIML-UHFFFAOYSA-N
XLogP	-3.69
TPSA	670.06 Å²
H-Bond Donors	21
H-Bond Acceptors	24
Rotatable Bonds	26
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.02
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

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-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 163124416) is 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C1CC(=O)NCCCCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)OC(=O)CC3NC(=O)C(COC(=O)CCC(NC(=O)C(CC(C)C)NC3=O)C(=O)N1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC2=O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CSSLOCPSDAMIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H118N20O24/c1-44(2)36-57-75(117)95-55-29-31-68(112)130-43-63-80(122)99-61(78(120)97-57)41-69(113)131-46(5)71(105-79(121)59(39-49-42-93-53-19-10-9-18-51(49)53)100-81(123)65-23-15-35-107(65)85(127)70(45(3)4)104-72(114)52(88)28-30-67(110)111)83(125)101-58(37-48-24-26-50(108)27-25-48)76(118)94-54(73(115)102-62(38-47-16-7-6-8-17-47)84(126)106-34-14-22-64(106)82(124)103-63)20-11-12-32-91-66(109)40-60(98-74(55)116)77(119)96-56(86(128)129)21-13-33-92-87(89)90/h6-10,16-19,24-27,42,44-46,52,54-65,70-71,93,108H,11-15,20-23,28-41,43,88H2,1-5H3,(H,91,109)(H,94,118)(H,95,117)(H,96,119)(H,97,120)(H,98,116)(H,99,122)(H,100,123)(H,101,125)(H,102,115)(H,103,124)(H,104,114)(H,105,121)(H,110,111)(H,128,129)(H4,89,90,92).

What are the key properties of 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for 4-amino-5-[[1-[2-[[1-[[4-benzyl-43-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163124416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).