ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C68H105N9O18 — CID 155472219

About ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155472219) has the molecular formula C68H105N9O18 and a molecular weight of 1336.63 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155472219
• Molecular Formula: C68H105N9O18
• Molecular Weight: 1336.63 g/mol
• Exact Mass: 1335.76
• IUPAC Name: ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: C=CCOC(=O)NCCCCC(NC(=O)CC(NC(=O)CC(N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)CC1
• InChI: InChI=1S/C68H105N9O18/c1-15-36-91-64(89)71-35-21-18-24-48(73-54(79)40-52(62(87)95-68(11,12)13)74-53(78)39-47(69)59(84)93-66(5,6)7)57(82)72-41-42-26-30-45(31-27-42)56(81)75-51(38-43-28-29-44-22-16-17-23-46(44)37-43)58(83)70-34-20-19-25-49(60(85)90-14)76-63(88)77-50(61(86)94-67(8,9)10)32-33-55(80)92-65(2,3)4/h15-17,22-23,28-29,37,42,45,47-52H,1,18-21,24-27,30-36,38-41,69H2,2-14H3,(H,70,83)(H,71,89)(H,72,82)(H,73,79)(H,74,78)(H,75,81)(H2,76,77,88)/t42?,45?,47?,48?,49?,50-,51-,52?/m0/s1
• InChIKey: CTBNYKJAWGXNPQ-MAHDTSINSA-N
• XLogP: 5.59
• TPSA: 382.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1336.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155472219) is ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is C=CCOC(=O)NCCCCC(NC(=O)CC(NC(=O)CC(N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)CC1.

What is the InChIKey of ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is CTBNYKJAWGXNPQ-MAHDTSINSA-N. The full InChI is InChI=1S/C68H105N9O18/c1-15-36-91-64(89)71-35-21-18-24-48(73-54(79)40-52(62(87)95-68(11,12)13)74-53(78)39-47(69)59(84)93-66(5,6)7)57(82)72-41-42-26-30-45(31-27-42)56(81)75-51(38-43-28-29-44-22-16-17-23-46(44)37-43)58(83)70-34-20-19-25-49(60(85)90-14)76-63(88)77-50(61(86)94-67(8,9)10)32-33-55(80)92-65(2,3)4/h15-17,22-23,28-29,37,42,45,47-52H,1,18-21,24-27,30-36,38-41,69H2,2-14H3,(H,70,83)(H,71,89)(H,72,82)(H,73,79)(H,74,78)(H,75,81)(H2,76,77,88)/t42?,45?,47?,48?,49?,50-,51-,52?/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1336.63 g/mol, XLogP of 5.59, 35 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155472219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).