tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate

C72H113N13O16S — CID 118910454

About tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate (PubChem CID 118910454) has the molecular formula C72H113N13O16S and a molecular weight of 1448.84 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate
• PubChem CID: 118910454
• Molecular Formula: C72H113N13O16S
• Molecular Weight: 1448.84 g/mol
• Exact Mass: 1447.81
• IUPAC Name: tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCO)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C72H113N13O16S/c1-16-45(6)59(54(98-14)41-56(88)85-37-23-28-53(85)60(99-15)46(7)61(89)80-52(65-74-36-39-102-65)40-47-24-18-17-19-25-47)84(13)66(93)58(44(4)5)82-67(94)72(11,12)83-70(97)100-42-48-29-31-49(32-30-48)77-62(90)51(27-22-35-75-68(73)95)79-64(92)57(43(2)3)81-63(91)50(78-55(87)33-38-86)26-20-21-34-76-69(96)101-71(8,9)10/h17-19,24-25,29-32,36,39,43-46,50-54,57-60,86H,16,20-23,26-28,33-35,37-38,40-42H2,1-15H3,(H,76,96)(H,77,90)(H,78,87)(H,79,92)(H,80,89)(H,81,91)(H,82,94)(H,83,97)(H3,73,75,95)/t45-,46+,50-,51-,52-,53-,54+,57-,58-,59-,60+/m0/s1
• InChIKey: BKPYBIVIOIDRGZ-DDPJLMGJSA-N
• XLogP: 5.88
• TPSA: 398.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.84
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate (CID 118910454) is tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCO)C(C)C)cc1)C(C)C.

What is the InChIKey of tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate?

The InChIKey is BKPYBIVIOIDRGZ-DDPJLMGJSA-N. The full InChI is InChI=1S/C72H113N13O16S/c1-16-45(6)59(54(98-14)41-56(88)85-37-23-28-53(85)60(99-15)46(7)61(89)80-52(65-74-36-39-102-65)40-47-24-18-17-19-25-47)84(13)66(93)58(44(4)5)82-67(94)72(11,12)83-70(97)100-42-48-29-31-49(32-30-48)77-62(90)51(27-22-35-75-68(73)95)79-64(92)57(43(2)3)81-63(91)50(78-55(87)33-38-86)26-20-21-34-76-69(96)101-71(8,9)10/h17-19,24-25,29-32,36,39,43-46,50-54,57-60,86H,16,20-23,26-28,33-35,37-38,40-42H2,1-15H3,(H,76,96)(H,77,90)(H,78,87)(H,79,92)(H,80,89)(H,81,91)(H,82,94)(H,83,97)(H3,73,75,95)/t45-,46+,50-,51-,52-,53-,54+,57-,58-,59-,60+/m0/s1.

What are the key properties of tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate has a molecular weight of 1448.84 g/mol, XLogP of 5.88, 41 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(3-hydroxypropanoylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 118910454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).