tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate

C23H36N6O7 — CID 126589480

IUPACtert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate
SMILESC=C1C=CC(=O)N1CCCCN[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C23H36N6O7/c1-15-7-8-20(33)29(15)10-6-5-9-25-16(11-21(34)36-23(2,3)4)22(35)28-14-19(32)27-13-18(31)26-12-17(24)30/h7-8,16,25H,1,5-6,9-14H2,2-4H3,(H2,24,30)(H,26,31)(H,27,32)(H,28,35)/t16-/m0/s1
InChIKeyZHVRRJAWKQTVSK-INIZCTEOSA-N
MW508.58 g/mol
LogP-1.80
Rot. Bonds15

About tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate

tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate (PubChem CID 126589480) has the molecular formula C23H36N6O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate
PubChem CID126589480
Molecular FormulaC23H36N6O7
Molecular Weight508.58 g/mol
Exact Mass508.26
IUPAC Nametert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate
SMILESC=C1C=CC(=O)N1CCCCN[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C23H36N6O7/c1-15-7-8-20(33)29(15)10-6-5-9-25-16(11-21(34)36-23(2,3)4)22(35)28-14-19(32)27-13-18(31)26-12-17(24)30/h7-8,16,25H,1,5-6,9-14H2,2-4H3,(H2,24,30)(H,26,31)(H,27,32)(H,28,35)/t16-/m0/s1
InChIKeyZHVRRJAWKQTVSK-INIZCTEOSA-N
XLogP-1.80
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate (CID 126589480) is tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate is C=C1C=CC(=O)N1CCCCN[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)NCC(N)=O.
What is the InChIKey of tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate?
The InChIKey is ZHVRRJAWKQTVSK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H36N6O7/c1-15-7-8-20(33)29(15)10-6-5-9-25-16(11-21(34)36-23(2,3)4)22(35)28-14-19(32)27-13-18(31)26-12-17(24)30/h7-8,16,25H,1,5-6,9-14H2,2-4H3,(H2,24,30)(H,26,31)(H,27,32)(H,28,35)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate?
tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate has a molecular weight of 508.58 g/mol, XLogP of -1.80, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[4-(2-methylidene-5-oxopyrrol-1-yl)butylamino]-4-oxobutanoate is sourced from PubChem (CID 126589480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).