tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C29H46N4O8 — CID 59223926

IUPACtert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOCCCOc1cc(C(=O)N(C(C)C)C2CC[C@@H](CC(=O)NCC(N)=O)N(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C29H46N4O8/c1-19(2)33(27(36)20-9-12-23(39-7)24(15-20)40-14-8-13-38-6)22-11-10-21(16-26(35)31-17-25(30)34)32(18-22)28(37)41-29(3,4)5/h9,12,15,19,21-22H,8,10-11,13-14,16-18H2,1-7H3,(H2,30,34)(H,31,35)/t21-,22?/m0/s1
InChIKeyXZQSMFZOQNMQCN-HMTLIYDFSA-N
MW578.71 g/mol
LogP2.72
Rot. Bonds13

About tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 59223926) has the molecular formula C29H46N4O8 and a molecular weight of 578.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID59223926
Molecular FormulaC29H46N4O8
Molecular Weight578.71 g/mol
Exact Mass578.33
IUPAC Nametert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOCCCOc1cc(C(=O)N(C(C)C)C2CC[C@@H](CC(=O)NCC(N)=O)N(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C29H46N4O8/c1-19(2)33(27(36)20-9-12-23(39-7)24(15-20)40-14-8-13-38-6)22-11-10-21(16-26(35)31-17-25(30)34)32(18-22)28(37)41-29(3,4)5/h9,12,15,19,21-22H,8,10-11,13-14,16-18H2,1-7H3,(H2,30,34)(H,31,35)/t21-,22?/m0/s1
InChIKeyXZQSMFZOQNMQCN-HMTLIYDFSA-N
XLogP2.72
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.72
H-Bond Donors ≤ 52
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 (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 59223926) is tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCOc1cc(C(=O)N(C(C)C)C2CC[C@@H](CC(=O)NCC(N)=O)N(C(=O)OC(C)(C)C)C2)ccc1OC.
What is the InChIKey of tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is XZQSMFZOQNMQCN-HMTLIYDFSA-N. The full InChI is InChI=1S/C29H46N4O8/c1-19(2)33(27(36)20-9-12-23(39-7)24(15-20)40-14-8-13-38-6)22-11-10-21(16-26(35)31-17-25(30)34)32(18-22)28(37)41-29(3,4)5/h9,12,15,19,21-22H,8,10-11,13-14,16-18H2,1-7H3,(H2,30,34)(H,31,35)/t21-,22?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 578.71 g/mol, XLogP of 2.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59223926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).