tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate

C50H86N8O10 — CID 177180864

About tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate

tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate (PubChem CID 177180864) has the molecular formula C50H86N8O10 and a molecular weight of 959.28 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate
• PubChem CID: 177180864
• Molecular Formula: C50H86N8O10
• Molecular Weight: 959.28 g/mol
• Exact Mass: 958.65
• IUPAC Name: tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate
• 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](OCNC(=O)CN)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
• InChI: InChI=1S/C50H86N8O10/c1-15-33(6)43(55(12)48(63)41(31(2)3)54-47(62)42(32(4)5)56-24-26-57(27-25-56)49(64)68-50(9,10)11)38(65-13)28-40(60)58-23-19-22-37(58)44(66-14)34(7)46(61)53-35(8)45(36-20-17-16-18-21-36)67-30-52-39(59)29-51/h16-18,20-21,31-35,37-38,41-45H,15,19,22-30,51H2,1-14H3,(H,52,59)(H,53,61)(H,54,62)/t33-,34+,35+,37-,38+,41-,42-,43-,44+,45+/m0/s1
• InChIKey: YQAORPHOQMRZDI-YBKCQMEVSA-N
• XLogP: 3.92
• TPSA: 214.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.28
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate (CID 177180864) is tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate 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](OCNC(=O)CN)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.

What is the InChIKey of tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate?

The InChIKey is YQAORPHOQMRZDI-YBKCQMEVSA-N. The full InChI is InChI=1S/C50H86N8O10/c1-15-33(6)43(55(12)48(63)41(31(2)3)54-47(62)42(32(4)5)56-24-26-57(27-25-56)49(64)68-50(9,10)11)38(65-13)28-40(60)58-23-19-22-37(58)44(66-14)34(7)46(61)53-35(8)45(36-20-17-16-18-21-36)67-30-52-39(59)29-51/h16-18,20-21,31-35,37-38,41-45H,15,19,22-30,51H2,1-14H3,(H,52,59)(H,53,61)(H,54,62)/t33-,34+,35+,37-,38+,41-,42-,43-,44+,45+/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate?

tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate has a molecular weight of 959.28 g/mol, XLogP of 3.92, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-[[(2-aminoacetyl)amino]methoxy]-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]piperazine-1-carboxylate is sourced from PubChem (CID 177180864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).