4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C124H180N20O43 — CID 177391098

About 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177391098) has the molecular formula C124H180N20O43 and a molecular weight of 2638.90 g/mol. Its IUPAC name is 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177391098
• Molecular Formula: C124H180N20O43
• Molecular Weight: 2638.90 g/mol
• Exact Mass: 2637.25
• IUPAC Name: 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCOCCOc1c2cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc1Cc1cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc(c1OCCOCC)Cc1cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc(c1OCCOCC)Cc1cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc(c1O)C2
• InChI: InChI=1S/C124H180N20O43/c1-16-182-35-38-185-110-79-47-74(58-126-98(150)62-130-114(171)86(20-28-102(155)156)138-122(179)94(42-66(6)7)142-118(175)90(134-70(13)146)24-32-106(163)164)49-81(110)55-83-51-76(60-128-100(152)64-132-116(173)88(22-30-104(159)160)140-124(181)96(44-68(10)11)144-120(177)92(136-72(15)148)26-34-108(167)168)52-84(112(83)187-40-37-184-18-3)56-82-50-75(59-127-99(151)63-131-115(172)87(21-29-103(157)158)139-123(180)95(43-67(8)9)143-119(176)91(135-71(14)147)25-33-107(165)166)48-80(111(82)186-39-36-183-17-2)54-78-46-73(45-77(53-79)109(78)169)57-125-97(149)61-129-113(170)85(19-27-101(153)154)137-121(178)93(41-65(4)5)141-117(174)89(133-69(12)145)23-31-105(161)162/h45-52,65-68,85-96,169H,16-44,53-64H2,1-15H3,(H,125,149)(H,126,150)(H,127,151)(H,128,152)(H,129,170)(H,130,171)(H,131,172)(H,132,173)(H,133,145)(H,134,146)(H,135,147)(H,136,148)(H,137,178)(H,138,179)(H,139,180)(H,140,181)(H,141,174)(H,142,175)(H,143,176)(H,144,177)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)
• InChIKey: LAVYQXHYYFGTJC-UHFFFAOYSA-N
• XLogP: -0.76
• TPSA: 956.01 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 35
• Rotatable Bonds: 87
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2638.90
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 177391098) is 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCOCCOc1c2cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc1Cc1cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc(c1OCCOCC)Cc1cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc(c1OCCOCC)Cc1cc(CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(C)=O)cc(c1O)C2.

What is the InChIKey of 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LAVYQXHYYFGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H180N20O43/c1-16-182-35-38-185-110-79-47-74(58-126-98(150)62-130-114(171)86(20-28-102(155)156)138-122(179)94(42-66(6)7)142-118(175)90(134-70(13)146)24-32-106(163)164)49-81(110)55-83-51-76(60-128-100(152)64-132-116(173)88(22-30-104(159)160)140-124(181)96(44-68(10)11)144-120(177)92(136-72(15)148)26-34-108(167)168)52-84(112(83)187-40-37-184-18-3)56-82-50-75(59-127-99(151)63-131-115(172)87(21-29-103(157)158)139-123(180)95(43-67(8)9)143-119(176)91(135-71(14)147)25-33-107(165)166)48-80(111(82)186-39-36-183-17-2)54-78-46-73(45-77(53-79)109(78)169)57-125-97(149)61-129-113(170)85(19-27-101(153)154)137-121(178)93(41-65(4)5)141-117(174)89(133-69(12)145)23-31-105(161)162/h45-52,65-68,85-96,169H,16-44,53-64H2,1-15H3,(H,125,149)(H,126,150)(H,127,151)(H,128,152)(H,129,170)(H,130,171)(H,131,172)(H,132,173)(H,133,145)(H,134,146)(H,135,147)(H,136,148)(H,137,178)(H,138,179)(H,139,180)(H,140,181)(H,141,174)(H,142,175)(H,143,176)(H,144,177)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168).

What are the key properties of 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2638.90 g/mol, XLogP of -0.76, 87 rotatable bonds, 29 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[1-[[4-carboxy-1-oxo-1-[[2-oxo-2-[[11,17,23-tris[[[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]methyl]-25,26,28-tris(2-ethoxyethoxy)-27-hydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylamino]ethyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177391098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).