tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate

C45H72N2O12 — CID 58281106

IUPACtert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate
SMILESC#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@H](COC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCC(OCC)OCC
InChIInChI=1S/C45H72N2O12/c1-12-15-21-37(48)35(28-33-19-17-16-18-20-33)45(10,11)47-42(52)34(31-58-43(4,5)6)29-38(49)36(30-40(51)59-44(7,8)9)46-39(50)32-55-27-26-54-25-24-53-23-22-41(56-13-2)57-14-3/h1,16-20,34-36,41H,13-15,21-32H2,2-11H3,(H,46,50)(H,47,52)/t34-,35-,36-/m0/s1
InChIKeyBNHUYCTZZFCXHM-KVBYWJEESA-N
MW833.07 g/mol
LogP5.17
Rot. Bonds31

About tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate

tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate (PubChem CID 58281106) has the molecular formula C45H72N2O12 and a molecular weight of 833.07 g/mol. Its IUPAC name is tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate.

Molecular Properties

Compound Nametert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate
PubChem CID58281106
Molecular FormulaC45H72N2O12
Molecular Weight833.07 g/mol
Exact Mass832.51
IUPAC Nametert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate
SMILESC#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@H](COC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCC(OCC)OCC
InChIInChI=1S/C45H72N2O12/c1-12-15-21-37(48)35(28-33-19-17-16-18-20-33)45(10,11)47-42(52)34(31-58-43(4,5)6)29-38(49)36(30-40(51)59-44(7,8)9)46-39(50)32-55-27-26-54-25-24-53-23-22-41(56-13-2)57-14-3/h1,16-20,34-36,41H,13-15,21-32H2,2-11H3,(H,46,50)(H,47,52)/t34-,35-,36-/m0/s1
InChIKeyBNHUYCTZZFCXHM-KVBYWJEESA-N
XLogP5.17
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.07
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate?
The IUPAC name of tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate (CID 58281106) is tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate.
What is the SMILES notation for tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate?
The canonical SMILES for tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate is C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@H](COC(C)(C)C)CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCC(OCC)OCC.
What is the InChIKey of tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate?
The InChIKey is BNHUYCTZZFCXHM-KVBYWJEESA-N. The full InChI is InChI=1S/C45H72N2O12/c1-12-15-21-37(48)35(28-33-19-17-16-18-20-33)45(10,11)47-42(52)34(31-58-43(4,5)6)29-38(49)36(30-40(51)59-44(7,8)9)46-39(50)32-55-27-26-54-25-24-53-23-22-41(56-13-2)57-14-3/h1,16-20,34-36,41H,13-15,21-32H2,2-11H3,(H,46,50)(H,47,52)/t34-,35-,36-/m0/s1.
What are the key properties of tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate?
tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate has a molecular weight of 833.07 g/mol, XLogP of 5.17, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate is sourced from PubChem (CID 58281106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).