ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C60H73N5O11 — CID 155588137

About ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588137) has the molecular formula C60H73N5O11 and a molecular weight of 1040.27 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588137
• Molecular Formula: C60H73N5O11
• Molecular Weight: 1040.27 g/mol
• Exact Mass: 1039.53
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H73N5O11/c1-58(2,3)74-52(67)32-31-49(55(70)76-60(7,8)9)65-56(71)64-48(54(69)75-59(4,5)6)24-16-17-33-61-53(68)50(35-39-25-28-40-18-10-11-19-41(40)34-39)63-51(66)36-38-26-29-42(30-27-38)62-57(72)73-37-47-45-22-14-12-20-43(45)44-21-13-15-23-46(44)47/h10-15,18-23,25-30,34,47-50H,16-17,24,31-33,35-37H2,1-9H3,(H,61,68)(H,62,72)(H,63,66)(H2,64,65,71)/t48-,49-,50-/m0/s1
• InChIKey: RVNCORNFVXYJQO-HJENIEFXSA-N
• XLogP: 9.60
• TPSA: 216.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.27
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588137) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is RVNCORNFVXYJQO-HJENIEFXSA-N. The full InChI is InChI=1S/C60H73N5O11/c1-58(2,3)74-52(67)32-31-49(55(70)76-60(7,8)9)65-56(71)64-48(54(69)75-59(4,5)6)24-16-17-33-61-53(68)50(35-39-25-28-40-18-10-11-19-41(40)34-39)63-51(66)36-38-26-29-42(30-27-38)62-57(72)73-37-47-45-22-14-12-20-43(45)44-21-13-15-23-46(44)47/h10-15,18-23,25-30,34,47-50H,16-17,24,31-33,35-37H2,1-9H3,(H,61,68)(H,62,72)(H,63,66)(H2,64,65,71)/t48-,49-,50-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1040.27 g/mol, XLogP of 9.60, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).