ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate

C50H71N5O14 — CID 167423902

About ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate

ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate (PubChem CID 167423902) has the molecular formula C50H71N5O14 and a molecular weight of 966.14 g/mol. Its IUPAC name is ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
• PubChem CID: 167423902
• Molecular Formula: C50H71N5O14
• Molecular Weight: 966.14 g/mol
• Exact Mass: 965.50
• IUPAC Name: ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CCC(NC(=O)CNC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H71N5O14/c1-47(2,3)66-41(59)25-22-36(44(62)68-49(7,8)9)53-39(57)27-51-38(56)24-21-35(55-46(64)65-29-34-32-19-15-13-17-30(32)31-18-14-16-20-33(31)34)43(61)52-28-40(58)54-37(45(63)69-50(10,11)12)23-26-42(60)67-48(4,5)6/h13-20,34-37H,21-29H2,1-12H3,(H,51,56)(H,52,61)(H,53,57)(H,54,58)(H,55,64)
• InChIKey: NLPHQAPRVHDVTH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 259.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.14
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?

The IUPAC name of ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate (CID 167423902) is ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate.

What is the SMILES notation for ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?

The canonical SMILES for ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate is CC(C)(C)OC(=O)CCC(NC(=O)CNC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?

The InChIKey is NLPHQAPRVHDVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H71N5O14/c1-47(2,3)66-41(59)25-22-36(44(62)68-49(7,8)9)53-39(57)27-51-38(56)24-21-35(55-46(64)65-29-34-32-19-15-13-17-30(32)31-18-14-16-20-33(31)34)43(61)52-28-40(58)54-37(45(63)69-50(10,11)12)23-26-42(60)67-48(4,5)6/h13-20,34-37H,21-29H2,1-12H3,(H,51,56)(H,52,61)(H,53,57)(H,54,58)(H,55,64).

What are the key properties of ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?

ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate has a molecular weight of 966.14 g/mol, XLogP of 4.80, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 167423902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).