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

C60H104N18O15 — CID 164625183

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

[(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate (PubChem CID 164625183) has the molecular formula C60H104N18O15 and a molecular weight of 1317.60 g/mol. Its IUPAC name is [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate
• PubChem CID: 164625183
• Molecular Formula: C60H104N18O15
• Molecular Weight: 1317.60 g/mol
• Exact Mass: 1316.79
• IUPAC Name: [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate
• 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)OC(=O)CN)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)CN
• InChI: InChI=1S/C60H104N18O15/c1-7-34(4)13-11-12-16-46(79)69-38(17-23-61)55(86)78-50(36(6)93-48(81)32-67)60(91)74-41(20-26-64)52(83)73-43-22-28-68-59(90)49(35(5)92-47(80)31-66)77-56(87)42(21-27-65)71-51(82)39(18-24-62)72-57(88)44(29-33(2)3)75-58(89)45(30-37-14-9-8-10-15-37)76-53(84)40(19-25-63)70-54(43)85/h8-10,14-15,33-36,38-45,49-50H,7,11-13,16-32,61-67H2,1-6H3,(H,68,90)(H,69,79)(H,70,85)(H,71,82)(H,72,88)(H,73,83)(H,74,91)(H,75,89)(H,76,84)(H,77,87)(H,78,86)/t34-,35+,36+,38-,39-,40-,41-,42-,43-,44-,45+,49-,50-/m0/s1
• InChIKey: FGNRVJRJUBATPG-BZJLKYJPSA-N
• XLogP: -6.23
• TPSA: 554.84 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.60
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	18
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 [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate?

The IUPAC name of [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate (CID 164625183) is [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate.

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

The canonical SMILES for [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate 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)OC(=O)CN)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)CN.

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

The InChIKey is FGNRVJRJUBATPG-BZJLKYJPSA-N. The full InChI is InChI=1S/C60H104N18O15/c1-7-34(4)13-11-12-16-46(79)69-38(17-23-61)55(86)78-50(36(6)93-48(81)32-67)60(91)74-41(20-26-64)52(83)73-43-22-28-68-59(90)49(35(5)92-47(80)31-66)77-56(87)42(21-27-65)71-51(82)39(18-24-62)72-57(88)44(29-33(2)3)75-58(89)45(30-37-14-9-8-10-15-37)76-53(84)40(19-25-63)70-54(43)85/h8-10,14-15,33-36,38-45,49-50H,7,11-13,16-32,61-67H2,1-6H3,(H,68,90)(H,69,79)(H,70,85)(H,71,82)(H,72,88)(H,73,83)(H,74,91)(H,75,89)(H,76,84)(H,77,87)(H,78,86)/t34-,35+,36+,38-,39-,40-,41-,42-,43-,44-,45+,49-,50-/m0/s1.

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

[(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate has a molecular weight of 1317.60 g/mol, XLogP of -6.23, 33 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(3S,6S,9S,12S,15R,18S,21S)-21-[[(2S)-4-amino-2-[[(2S,3R)-3-(2-aminoacetyl)oxy-2-[[(2S)-4-amino-2-[[(6S)-6-methyloctanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]ethyl] 2-aminoacetate is sourced from PubChem (CID 164625183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).