tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate

C40H58N8O14 — CID 155444731

IUPACtert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H58N8O14/c1-21(33(55)43-23(3)37(59)61-39(5,6)7)41-35(57)31(45-25(49)13-11-19-47-27(51)15-16-28(47)52)32(46-26(50)14-12-20-48-29(53)17-18-30(48)54)36(58)42-22(2)34(56)44-24(4)38(60)62-40(8,9)10/h15-18,21-24,31-32H,11-14,19-20H2,1-10H3,(H,41,57)(H,42,58)(H,43,55)(H,44,56)(H,45,49)(H,46,50)/t21-,22-,23-,24-,31-,32-/m0/s1
InChIKeyMJTBVYCQPCFADS-RRXHNALLSA-N
MW874.95 g/mol
LogP-1.93
Rot. Bonds21

About tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (PubChem CID 155444731) has the molecular formula C40H58N8O14 and a molecular weight of 874.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
PubChem CID155444731
Molecular FormulaC40H58N8O14
Molecular Weight874.95 g/mol
Exact Mass874.41
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H58N8O14/c1-21(33(55)43-23(3)37(59)61-39(5,6)7)41-35(57)31(45-25(49)13-11-19-47-27(51)15-16-28(47)52)32(46-26(50)14-12-20-48-29(53)17-18-30(48)54)36(58)42-22(2)34(56)44-24(4)38(60)62-40(8,9)10/h15-18,21-24,31-32H,11-14,19-20H2,1-10H3,(H,41,57)(H,42,58)(H,43,55)(H,44,56)(H,45,49)(H,46,50)/t21-,22-,23-,24-,31-,32-/m0/s1
InChIKeyMJTBVYCQPCFADS-RRXHNALLSA-N
XLogP-1.93
TPSA301.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.95
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (CID 155444731) is tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is MJTBVYCQPCFADS-RRXHNALLSA-N. The full InChI is InChI=1S/C40H58N8O14/c1-21(33(55)43-23(3)37(59)61-39(5,6)7)41-35(57)31(45-25(49)13-11-19-47-27(51)15-16-28(47)52)32(46-26(50)14-12-20-48-29(53)17-18-30(48)54)36(58)42-22(2)34(56)44-24(4)38(60)62-40(8,9)10/h15-18,21-24,31-32H,11-14,19-20H2,1-10H3,(H,41,57)(H,42,58)(H,43,55)(H,44,56)(H,45,49)(H,46,50)/t21-,22-,23-,24-,31-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 874.95 g/mol, XLogP of -1.93, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 155444731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).