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

C84H146N18O22 — CID 164821063

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

(4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 164821063) has the molecular formula C84H146N18O22 and a molecular weight of 1760.20 g/mol. Its IUPAC name is (4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 164821063
• Molecular Formula: C84H146N18O22
• Molecular Weight: 1760.20 g/mol
• Exact Mass: 1759.09
• IUPAC Name: (4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1COC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O)C(C)C
• InChI: InChI=1S/C84H146N18O22/c1-18-20-21-22-23-24-25-26-66(107)89-56(37-43(3)4)76(115)94-55(31-36-67(108)109)71(110)90-53(29-34-64(87)105)74(113)100-68(48(13)14)82(121)97-60(41-47(11)12)79(118)92-52(28-33-63(86)104)73(112)99-61-42-124-84(123)70(50(17)19-2)102-75(114)54(30-35-65(88)106)93-77(116)57(38-44(5)6)96-80(119)58(39-45(7)8)95-72(111)51(27-32-62(85)103)91-78(117)59(40-46(9)10)98-83(122)69(49(15)16)101-81(61)120/h43-61,68-70H,18-42H2,1-17H3,(H2,85,103)(H2,86,104)(H2,87,105)(H2,88,106)(H,89,107)(H,90,110)(H,91,117)(H,92,118)(H,93,116)(H,94,115)(H,95,111)(H,96,119)(H,97,121)(H,98,122)(H,99,112)(H,100,113)(H,101,120)(H,102,114)(H,108,109)/t50-,51+,52-,53+,54+,55+,56-,57-,58+,59+,60+,61+,68+,69+,70-/m0/s1
• InChIKey: BOACGCXKDJWBCI-RUIWBQDOSA-N
• XLogP: -0.01
• TPSA: 643.36 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.20
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 164821063) is (4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1COC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O)C(C)C.

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

The InChIKey is BOACGCXKDJWBCI-RUIWBQDOSA-N. The full InChI is InChI=1S/C84H146N18O22/c1-18-20-21-22-23-24-25-26-66(107)89-56(37-43(3)4)76(115)94-55(31-36-67(108)109)71(110)90-53(29-34-64(87)105)74(113)100-68(48(13)14)82(121)97-60(41-47(11)12)79(118)92-52(28-33-63(86)104)73(112)99-61-42-124-84(123)70(50(17)19-2)102-75(114)54(30-35-65(88)106)93-77(116)57(38-44(5)6)96-80(119)58(39-45(7)8)95-72(111)51(27-32-62(85)103)91-78(117)59(40-46(9)10)98-83(122)69(49(15)16)101-81(61)120/h43-61,68-70H,18-42H2,1-17H3,(H2,85,103)(H2,86,104)(H2,87,105)(H2,88,106)(H,89,107)(H,90,110)(H,91,117)(H,92,118)(H,93,116)(H,94,115)(H,95,111)(H,96,119)(H,97,121)(H,98,122)(H,99,112)(H,100,113)(H,101,120)(H,102,114)(H,108,109)/t50-,51+,52-,53+,54+,55+,56-,57-,58+,59+,60+,61+,68+,69+,70-/m0/s1.

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

(4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1760.20 g/mol, XLogP of -0.01, 50 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-amino-1-[[(3S,6R,9S,12R,15R,18R,21R,24R)-6,15-bis(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164821063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).