(4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

C64H114N10O17 — CID 163332409

About (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 163332409) has the molecular formula C64H114N10O17 and a molecular weight of 1295.67 g/mol. Its IUPAC name is (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 163332409
• Molecular Formula: C64H114N10O17
• Molecular Weight: 1295.67 g/mol
• Exact Mass: 1294.84
• IUPAC Name: (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCC(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@H](CO)C(=O)NC(C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1-14H3,(H,65,78)(H,66,82)(H,67,83)(H,68,86)(H,69,88)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,81)(H,79,80)/t40-,41+,42?,43+,44-,45?,46?,47-,48?,49+,52?,53?,54+/m0/s1
• InChIKey: AFOLBAYDTRBYBA-OFFMHJFGSA-N
• XLogP: 2.19
• TPSA: 415.29 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.67
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 163332409) is (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCC(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@H](CO)C(=O)NC(C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is AFOLBAYDTRBYBA-OFFMHJFGSA-N. The full InChI is InChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1-14H3,(H,65,78)(H,66,82)(H,67,83)(H,68,86)(H,69,88)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,81)(H,79,80)/t40-,41+,42?,43+,44-,45?,46?,47-,48?,49+,52?,53?,54+/m0/s1.

What are the key properties of (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1295.67 g/mol, XLogP of 2.19, 33 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(6R,18S,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-(3-hydroxytetradecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163332409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).