(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

C84H146N18O23 — CID 10285742

About (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 10285742) has the molecular formula C84H146N18O23 and a molecular weight of 1776.19 g/mol. Its IUPAC name is (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10285742
• Molecular Formula: C84H146N18O23
• Molecular Weight: 1776.19 g/mol
• Exact Mass: 1775.08
• IUPAC Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCC(O)CC(=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)NC1COC(=O)C(C(C)CC)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O)C(C)C
• InChI: InChI=1S/C84H146N18O23/c1-18-20-21-22-23-24-50(103)40-66(108)89-56(35-42(3)4)76(116)94-55(29-34-67(109)110)71(111)90-53(27-32-64(87)106)74(114)100-68(47(13)14)82(122)97-59(38-45(9)10)79(119)92-52(26-31-63(86)105)73(113)99-61-41-125-84(124)70(49(17)19-2)102-75(115)54(28-33-65(88)107)93-77(117)57(36-43(5)6)95-72(112)51(25-30-62(85)104)91-78(118)58(37-44(7)8)96-80(120)60(39-46(11)12)98-83(123)69(48(15)16)101-81(61)121/h42-61,68-70,103H,18-41H2,1-17H3,(H2,85,104)(H2,86,105)(H2,87,106)(H2,88,107)(H,89,108)(H,90,111)(H,91,118)(H,92,119)(H,93,117)(H,94,116)(H,95,112)(H,96,120)(H,97,122)(H,98,123)(H,99,113)(H,100,114)(H,101,121)(H,102,115)(H,109,110)/t49?,50?,51?,52-,53-,54?,55-,56-,57?,58?,59-,60?,61?,68-,69?,70?/m0/s1
• InChIKey: UUNSGSIHFUBGCM-XVRKXJHRSA-N
• XLogP: -1.04
• TPSA: 663.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.19
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 10285742) is (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is CCCCCCCC(O)CC(=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)NC1COC(=O)C(C(C)CC)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UUNSGSIHFUBGCM-XVRKXJHRSA-N. The full InChI is InChI=1S/C84H146N18O23/c1-18-20-21-22-23-24-50(103)40-66(108)89-56(35-42(3)4)76(116)94-55(29-34-67(109)110)71(111)90-53(27-32-64(87)106)74(114)100-68(47(13)14)82(122)97-59(38-45(9)10)79(119)92-52(26-31-63(86)105)73(113)99-61-41-125-84(124)70(49(17)19-2)102-75(115)54(28-33-65(88)107)93-77(117)57(36-43(5)6)95-72(112)51(25-30-62(85)104)91-78(118)58(37-44(7)8)96-80(120)60(39-46(11)12)98-83(123)69(48(15)16)101-81(61)121/h42-61,68-70,103H,18-41H2,1-17H3,(H2,85,104)(H2,86,105)(H2,87,106)(H2,88,107)(H,89,108)(H,90,111)(H,91,118)(H,92,119)(H,93,117)(H,94,116)(H,95,112)(H,96,120)(H,97,122)(H,98,123)(H,99,113)(H,100,114)(H,101,121)(H,102,115)(H,109,110)/t49?,50?,51?,52-,53-,54?,55-,56-,57?,58?,59-,60?,61?,68-,69?,70?/m0/s1.

What are the key properties of (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1776.19 g/mol, XLogP of -1.04, 50 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-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-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10285742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).