[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate

C59H103N17O14 — CID 164614833

About [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate

[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate (PubChem CID 164614833) has the molecular formula C59H103N17O14 and a molecular weight of 1274.58 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate
• PubChem CID: 164614833
• Molecular Formula: C59H103N17O14
• Molecular Weight: 1274.58 g/mol
• Exact Mass: 1273.79
• IUPAC Name: [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate
• SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)OC(=O)[C@H](C)N
• InChI: InChI=1S/C59H103N17O14/c1-8-33(4)14-12-13-17-46(78)67-38(18-24-60)53(83)76-48(36(7)90-59(89)34(5)65)58(88)72-41(21-27-63)50(80)71-43-23-29-66-57(87)47(35(6)77)75-54(84)42(22-28-64)69-49(79)39(19-25-61)70-55(85)44(30-32(2)3)73-56(86)45(31-37-15-10-9-11-16-37)74-51(81)40(20-26-62)68-52(43)82/h9-11,15-16,32-36,38-45,47-48,77H,8,12-14,17-31,60-65H2,1-7H3,(H,66,87)(H,67,78)(H,68,82)(H,69,79)(H,70,85)(H,71,80)(H,72,88)(H,73,86)(H,74,81)(H,75,84)(H,76,83)/t33-,34-,35+,36+,38-,39-,40-,41-,42-,43-,44-,45+,47-,48-/m0/s1
• InChIKey: MAWDEEJZRWHYIH-HTWGXUTFSA-N
• XLogP: -5.35
• TPSA: 522.75 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.58
LogP ≤ 5	-5.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate?

The IUPAC name of [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate (CID 164614833) is [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate.

What is the SMILES notation for [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate?

The canonical SMILES for [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate is CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)OC(=O)[C@H](C)N.

What is the InChIKey of [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate?

The InChIKey is MAWDEEJZRWHYIH-HTWGXUTFSA-N. The full InChI is InChI=1S/C59H103N17O14/c1-8-33(4)14-12-13-17-46(78)67-38(18-24-60)53(83)76-48(36(7)90-59(89)34(5)65)58(88)72-41(21-27-63)50(80)71-43-23-29-66-57(87)47(35(6)77)75-54(84)42(22-28-64)69-49(79)39(19-25-61)70-55(85)44(30-32(2)3)73-56(86)45(31-37-15-10-9-11-16-37)74-51(81)40(20-26-62)68-52(43)82/h9-11,15-16,32-36,38-45,47-48,77H,8,12-14,17-31,60-65H2,1-7H3,(H,66,87)(H,67,78)(H,68,82)(H,69,79)(H,70,85)(H,71,80)(H,72,88)(H,73,86)(H,74,81)(H,75,84)(H,76,83)/t33-,34-,35+,36+,38-,39-,40-,41-,42-,43-,44-,45+,47-,48-/m0/s1.

What are the key properties of [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate?

[(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 1274.58 g/mol, XLogP of -5.35, 31 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]-4-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxobutan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 164614833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).