[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate

C74H130N16O25 — CID 121446703

About [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate

[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate (PubChem CID 121446703) has the molecular formula C74H130N16O25 and a molecular weight of 1643.94 g/mol. Its IUPAC name is [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate
• PubChem CID: 121446703
• Molecular Formula: C74H130N16O25
• Molecular Weight: 1643.94 g/mol
• Exact Mass: 1642.94
• IUPAC Name: [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate
• SMILES: CC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)CCOC(=O)C(C)(C)C)C(C)O)CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O
• InChI: InChI=1S/C74H130N16O25/c1-24-42-53(94)83-45(27-33-77-65(106)112-71(12,13)14)55(96)85-47(29-35-79-67(108)114-73(18,19)20)58(99)89-51(40(4)91)61(102)75-31-25-44(54(95)84-46(28-34-78-66(107)113-72(15,16)17)56(97)87-48(37-39(2)3)59(100)82-42)86-60(101)49(38-80-68(109)115-74(21,22)23)88-62(103)52(41(5)92)90-57(98)43(26-32-76-64(105)111-70(9,10)11)81-50(93)30-36-110-63(104)69(6,7)8/h39-49,51-52,91-92H,24-38H2,1-23H3,(H,75,102)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,93)(H,82,100)(H,83,94)(H,84,95)(H,85,96)(H,86,101)(H,87,97)(H,88,103)(H,89,99)(H,90,98)/t40?,41?,42-,43-,44-,45-,46+,47-,48+,49-,51-,52-/m0/s1
• InChIKey: JTQSTOTXGIWTEJ-YDDNLTBQSA-N
• XLogP: -0.26
• TPSA: 578.51 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.94
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate (CID 121446703) is [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate is CC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)CCOC(=O)C(C)(C)C)C(C)O)CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O.

What is the InChIKey of [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

The InChIKey is JTQSTOTXGIWTEJ-YDDNLTBQSA-N. The full InChI is InChI=1S/C74H130N16O25/c1-24-42-53(94)83-45(27-33-77-65(106)112-71(12,13)14)55(96)85-47(29-35-79-67(108)114-73(18,19)20)58(99)89-51(40(4)91)61(102)75-31-25-44(54(95)84-46(28-34-78-66(107)113-72(15,16)17)56(97)87-48(37-39(2)3)59(100)82-42)86-60(101)49(38-80-68(109)115-74(21,22)23)88-62(103)52(41(5)92)90-57(98)43(26-32-76-64(105)111-70(9,10)11)81-50(93)30-36-110-63(104)69(6,7)8/h39-49,51-52,91-92H,24-38H2,1-23H3,(H,75,102)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,93)(H,82,100)(H,83,94)(H,84,95)(H,85,96)(H,86,101)(H,87,97)(H,88,103)(H,89,99)(H,90,98)/t40?,41?,42-,43-,44-,45-,46+,47-,48+,49-,51-,52-/m0/s1.

What are the key properties of [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate has a molecular weight of 1643.94 g/mol, XLogP of -0.26, 29 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18R,21S)-12-ethyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 121446703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).