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

C75H127N11O26 — CID 166964506

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

ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate (PubChem CID 166964506) has the molecular formula C75H127N11O26 and a molecular weight of 1598.89 g/mol. Its IUPAC name is ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
• PubChem CID: 166964506
• Molecular Formula: C75H127N11O26
• Molecular Weight: 1598.89 g/mol
• Exact Mass: 1597.90
• IUPAC Name: ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CCC(NC(=O)CNC(=O)CCC(NC(=O)CCC(N)C(=O)NC(CCC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)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/C75H127N11O26/c1-68(2,3)105-57(94)35-28-46(64(101)109-72(13,14)15)82-53(90)39-77-50(87)33-26-44(62(99)79-41-55(92)84-48(66(103)111-74(19,20)21)30-37-59(96)107-70(7,8)9)81-52(89)32-25-43(76)61(98)86-45(63(100)80-42-56(93)85-49(67(104)112-75(22,23)24)31-38-60(97)108-71(10,11)12)27-34-51(88)78-40-54(91)83-47(65(102)110-73(16,17)18)29-36-58(95)106-69(4,5)6/h43-49H,25-42,76H2,1-24H3,(H,77,87)(H,78,88)(H,79,99)(H,80,100)(H,81,89)(H,82,90)(H,83,91)(H,84,92)(H,85,93)(H,86,98)
• InChIKey: RKXPWISTOVTRDR-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 527.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.89
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate?

The IUPAC name of ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate (CID 166964506) is ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate.

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

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

The InChIKey is RKXPWISTOVTRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H127N11O26/c1-68(2,3)105-57(94)35-28-46(64(101)109-72(13,14)15)82-53(90)39-77-50(87)33-26-44(62(99)79-41-55(92)84-48(66(103)111-74(19,20)21)30-37-59(96)107-70(7,8)9)81-52(89)32-25-43(76)61(98)86-45(63(100)80-42-56(93)85-49(67(104)112-75(22,23)24)31-38-60(97)108-71(10,11)12)27-34-51(88)78-40-54(91)83-47(65(102)110-73(16,17)18)29-36-58(95)106-69(4,5)6/h43-49H,25-42,76H2,1-24H3,(H,77,87)(H,78,88)(H,79,99)(H,80,100)(H,81,89)(H,82,90)(H,83,91)(H,84,92)(H,85,93)(H,86,98).

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

ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate has a molecular weight of 1598.89 g/mol, XLogP of 1.88, 42 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 166964506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).