tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate

C82H136N16O25 — CID 130456078

About tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate

tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate (PubChem CID 130456078) has the molecular formula C82H136N16O25 and a molecular weight of 1746.08 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate
• PubChem CID: 130456078
• Molecular Formula: C82H136N16O25
• Molecular Weight: 1746.08 g/mol
• Exact Mass: 1744.99
• IUPAC Name: tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate
• SMILES: CCC(C)(C)C(=O)OCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)C(C)O
• InChI: InChI=1S/C82H136N16O25/c1-23-82(21,22)71(112)118-42-34-58(101)98-41-40-97(76(117)123-81(18,19)20)45-57(98)68(109)96-60(48(5)100)70(111)92-53(32-38-86-74(115)121-79(12,13)14)63(104)88-50-29-35-83-69(110)59(47(4)99)95-65(106)54(33-39-87-75(116)122-80(15,16)17)90-62(103)51(30-36-84-72(113)119-77(6,7)8)91-66(107)55(43-46(2)3)93-67(108)56(44-49-27-25-24-26-28-49)94-64(105)52(89-61(50)102)31-37-85-73(114)120-78(9,10)11/h24-28,46-48,50-57,59-60,99-100H,23,29-45H2,1-22H3,(H,83,110)(H,84,113)(H,85,114)(H,86,115)(H,87,116)(H,88,104)(H,89,102)(H,90,103)(H,91,107)(H,92,111)(H,93,108)(H,94,105)(H,95,106)(H,96,109)/t47-,48?,50-,51-,52-,53-,54-,55-,56+,57?,59-,60-/m0/s1
• InChIKey: DUOXVJXQNFVHTR-YWEOCIFJSA-N
• XLogP: 1.40
• TPSA: 560.93 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.08
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	16
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 tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate (CID 130456078) is tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate is CCC(C)(C)C(=O)OCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)C(C)O.

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

The InChIKey is DUOXVJXQNFVHTR-YWEOCIFJSA-N. The full InChI is InChI=1S/C82H136N16O25/c1-23-82(21,22)71(112)118-42-34-58(101)98-41-40-97(76(117)123-81(18,19)20)45-57(98)68(109)96-60(48(5)100)70(111)92-53(32-38-86-74(115)121-79(12,13)14)63(104)88-50-29-35-83-69(110)59(47(4)99)95-65(106)54(33-39-87-75(116)122-80(15,16)17)90-62(103)51(30-36-84-72(113)119-77(6,7)8)91-66(107)55(43-46(2)3)93-67(108)56(44-49-27-25-24-26-28-49)94-64(105)52(89-61(50)102)31-37-85-73(114)120-78(9,10)11/h24-28,46-48,50-57,59-60,99-100H,23,29-45H2,1-22H3,(H,83,110)(H,84,113)(H,85,114)(H,86,115)(H,87,116)(H,88,104)(H,89,102)(H,90,103)(H,91,107)(H,92,111)(H,93,108)(H,94,105)(H,95,106)(H,96,109)/t47-,48?,50-,51-,52-,53-,54-,55-,56+,57?,59-,60-/m0/s1.

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

tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate has a molecular weight of 1746.08 g/mol, XLogP of 1.40, 29 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 130456078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).