tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate

C74H119N13O19 — CID 168868411

About tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate

tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate (PubChem CID 168868411) has the molecular formula C74H119N13O19 and a molecular weight of 1494.84 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate
• PubChem CID: 168868411
• Molecular Formula: C74H119N13O19
• Molecular Weight: 1494.84 g/mol
• Exact Mass: 1493.87
• IUPAC Name: tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate
• 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)OC(C)(C)C)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C74H119N13O19/c1-21-44(8)60(52(102-19)37-56(91)87-36-26-30-51(87)62(103-20)45(9)64(93)80-46(10)61(92)47-27-23-22-24-28-47)85(17)68(97)58(42(4)5)84-67(96)59(43(6)7)86(18)72(101)104-63(69(98)105-73(11,12)13)48-31-33-49(34-32-48)81-65(94)50(29-25-35-76-70(75)99)82-66(95)57(41(2)3)83-55(90)40-78-53(88)38-77-54(89)39-79-71(100)106-74(14,15)16/h22-24,27-28,31-34,41-46,50-52,57-63,92H,21,25-26,29-30,35-40H2,1-20H3,(H,77,89)(H,78,88)(H,79,100)(H,80,93)(H,81,94)(H,82,95)(H,83,90)(H,84,96)(H3,75,76,99)/t44-,45+,46+,50-,51-,52+,57-,58-,59-,60-,61+,62+,63?/m0/s1
• InChIKey: OZNXMOIMGMYVMH-NRFZLGRPSA-N
• XLogP: 4.23
• TPSA: 432.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.84
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate?

The IUPAC name of tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate (CID 168868411) is tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate?

The canonical SMILES for tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)OC(C)(C)C)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1)C(C)C.

What is the InChIKey of tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate?

The InChIKey is OZNXMOIMGMYVMH-NRFZLGRPSA-N. The full InChI is InChI=1S/C74H119N13O19/c1-21-44(8)60(52(102-19)37-56(91)87-36-26-30-51(87)62(103-20)45(9)64(93)80-46(10)61(92)47-27-23-22-24-28-47)85(17)68(97)58(42(4)5)84-67(96)59(43(6)7)86(18)72(101)104-63(69(98)105-73(11,12)13)48-31-33-49(34-32-48)81-65(94)50(29-25-35-76-70(75)99)82-66(95)57(41(2)3)83-55(90)40-78-53(88)38-77-54(89)39-79-71(100)106-74(14,15)16/h22-24,27-28,31-34,41-46,50-52,57-63,92H,21,25-26,29-30,35-40H2,1-20H3,(H,77,89)(H,78,88)(H,79,100)(H,80,93)(H,81,94)(H,82,95)(H,83,90)(H,84,96)(H3,75,76,99)/t44-,45+,46+,50-,51-,52+,57-,58-,59-,60-,61+,62+,63?/m0/s1.

What are the key properties of tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate?

tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate has a molecular weight of 1494.84 g/mol, XLogP of 4.23, 39 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]-2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyacetate is sourced from PubChem (CID 168868411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).