[[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate

C75H104N15O14PS — CID 176880243

About [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate

[[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate (PubChem CID 176880243) has the molecular formula C75H104N15O14PS and a molecular weight of 1502.79 g/mol. Its IUPAC name is [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate.

Molecular Properties

• Compound Name: [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate
• PubChem CID: 176880243
• Molecular Formula: C75H104N15O14PS
• Molecular Weight: 1502.79 g/mol
• Exact Mass: 1501.73
• IUPAC Name: [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OP(=O)(OC(C)(C)C)OC(C)(C)C)CN2C(=O)[C@@H](c2cc(OCCN3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6N(C(=O)OC(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)c6ccccc6)[C@@H](C)[C@@H]5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C75H104N15O14PS/c1-44(2)63(71(95)89-41-53(102-105(98,103-74(8,9)10)104-75(11,12)13)38-58(89)68(93)80-46(5)49-25-27-50(28-26-49)65-47(6)79-43-106-65)61-40-62(85-101-61)99-37-36-86-32-29-52(30-33-86)87-34-35-88-57-39-56(54-22-17-18-24-60(54)91)83-84-66(57)90(48(7)59(88)42-87)73(97)100-70(51-20-15-14-16-21-51)82-67(92)55(23-19-31-78-72(77)96)81-69(94)64(76)45(3)4/h14-18,20-22,24-28,39-40,43-46,48,52-53,55,58-59,63-64,70,91H,19,23,29-38,41-42,76H2,1-13H3,(H,80,93)(H,81,94)(H,82,92)(H3,77,78,96)/t46-,48-,53+,55-,58-,59-,63+,64-,70?/m0/s1
• InChIKey: BZMNRRPEXUJKLF-RSDUXNNLSA-N
• XLogP: 9.72
• TPSA: 366.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1502.79
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

The IUPAC name of [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate (CID 176880243) is [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate.

What is the SMILES notation for [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

The canonical SMILES for [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OP(=O)(OC(C)(C)C)OC(C)(C)C)CN2C(=O)[C@@H](c2cc(OCCN3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6N(C(=O)OC(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)c6ccccc6)[C@@H](C)[C@@H]5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

The InChIKey is BZMNRRPEXUJKLF-RSDUXNNLSA-N. The full InChI is InChI=1S/C75H104N15O14PS/c1-44(2)63(71(95)89-41-53(102-105(98,103-74(8,9)10)104-75(11,12)13)38-58(89)68(93)80-46(5)49-25-27-50(28-26-49)65-47(6)79-43-106-65)61-40-62(85-101-61)99-37-36-86-32-29-52(30-33-86)87-34-35-88-57-39-56(54-22-17-18-24-60(54)91)83-84-66(57)90(48(7)59(88)42-87)73(97)100-70(51-20-15-14-16-21-51)82-67(92)55(23-19-31-78-72(77)96)81-69(94)64(76)45(3)4/h14-18,20-22,24-28,39-40,43-46,48,52-53,55,58-59,63-64,70,91H,19,23,29-38,41-42,76H2,1-13H3,(H,80,93)(H,81,94)(H,82,92)(H3,77,78,96)/t46-,48-,53+,55-,58-,59-,63+,64-,70?/m0/s1.

What are the key properties of [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

[[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate has a molecular weight of 1502.79 g/mol, XLogP of 9.72, 28 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-phenylmethyl] (9S,10S)-12-[1-[2-[[5-[(2R)-1-[(2S,4R)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 176880243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).