(2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid

C109H168N10O37 — CID 159117718

About (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid

(2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid (PubChem CID 159117718) has the molecular formula C109H168N10O37 and a molecular weight of 2210.58 g/mol. Its IUPAC name is (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid
• PubChem CID: 159117718
• Molecular Formula: C109H168N10O37
• Molecular Weight: 2210.58 g/mol
• Exact Mass: 2209.16
• IUPAC Name: (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid
• SMILES: CC(C)(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCC(CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C109H168N10O37/c1-109(2,69-94(125)89(110)68-82-70-111-76-117-82)95(126)71-116-90(29-18-20-48-113-100(131)73-152-62-58-148-52-24-28-86(123)72-151-61-59-149-55-49-114-96(127)45-35-80(105(139)140)66-85(122)38-44-92(108(145)146)118-97(128)30-16-12-8-4-6-10-14-22-54-156-88-41-33-78(34-42-88)103(135)136)93(124)67-79(104(137)138)25-17-19-47-112-99(130)74-154-64-60-150-56-50-115-101(132)75-153-63-57-147-51-23-27-83(120)37-43-91(107(143)144)119-98(129)46-36-81(106(141)142)65-84(121)26-15-11-7-3-5-9-13-21-53-155-87-39-31-77(32-40-87)102(133)134/h31-34,39-42,70,76,79-81,89-92,116H,3-30,35-38,43-69,71-75,110H2,1-2H3,(H,111,117)(H,112,130)(H,113,131)(H,114,127)(H,115,132)(H,118,128)(H,119,129)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)/t79-,80-,81?,89+,90+,91+,92+/m1/s1
• InChIKey: KFHGTSQHJRHDPH-QWMGQLRGSA-N
• XLogP: 8.24
• TPSA: 714.22 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 105
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2210.58
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid (CID 159117718) is (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid is CC(C)(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCC(CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid?

The InChIKey is KFHGTSQHJRHDPH-QWMGQLRGSA-N. The full InChI is InChI=1S/C109H168N10O37/c1-109(2,69-94(125)89(110)68-82-70-111-76-117-82)95(126)71-116-90(29-18-20-48-113-100(131)73-152-62-58-148-52-24-28-86(123)72-151-61-59-149-55-49-114-96(127)45-35-80(105(139)140)66-85(122)38-44-92(108(145)146)118-97(128)30-16-12-8-4-6-10-14-22-54-156-88-41-33-78(34-42-88)103(135)136)93(124)67-79(104(137)138)25-17-19-47-112-99(130)74-154-64-60-150-56-50-115-101(132)75-153-63-57-147-51-23-27-83(120)37-43-91(107(143)144)119-98(129)46-36-81(106(141)142)65-84(121)26-15-11-7-3-5-9-13-21-53-155-87-39-31-77(32-40-87)102(133)134/h31-34,39-42,70,76,79-81,89-92,116H,3-30,35-38,43-69,71-75,110H2,1-2H3,(H,111,117)(H,112,130)(H,113,131)(H,114,127)(H,115,132)(H,118,128)(H,119,129)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)/t79-,80-,81?,89+,90+,91+,92+/m1/s1.

What are the key properties of (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid?

(2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid has a molecular weight of 2210.58 g/mol, XLogP of 8.24, 105 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-8-carboxy-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxooctanedioic acid is sourced from PubChem (CID 159117718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).